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1.
Sci Rep ; 14(1): 9206, 2024 04 22.
Artigo em Inglês | MEDLINE | ID: mdl-38649731

RESUMO

Periodic quantification of blood glucose levels is performed using painful, invasive methods. The proposed work presents the development of a noninvasive glucose-monitoring device with two sensors, i.e., finger and wrist bands. The sensor system was designed with a near-infrared (NIR) wavelength of 940 nm emitter and a 900-1700 nm detector. This study included 101 diabetic and non-diabetic volunteers. The obtained dataset was subjected to pre-processing, exploratory data analysis (EDA), data visualization, and integration methods. Ambiguities such as the effects of skin color, ambient light, and finger pressure on the sensor were overcome in the proposed 'niGLUC-2.0v'. niGLUC-2.0v was validated with performance metrics where accuracy of 99.02%, mean absolute error (MAE) of 0.15, mean square error (MSE) of 0.22 for finger, and accuracy of 99.96%, MAE of 0.06, MSE of 0.006 for wrist prototype with ridge regression (RR) were achieved. Bland-Altman analysis was performed, where 98% of the data points were within ± 1.96 standard deviation (SD), 100% were under zone A of the Clarke Error Grid (CEG), and statistical analysis showed p < 0.05 on evaluated accuracy. Thus, niGLUC-2.0v is suitable in the medical and personal care fields for continuous real-time blood glucose monitoring.


Assuntos
Automonitorização da Glicemia , Glicemia , Humanos , Glicemia/análise , Automonitorização da Glicemia/instrumentação , Automonitorização da Glicemia/métodos , Masculino , Feminino , Adulto , Dedos , Pessoa de Meia-Idade , Punho , Técnicas Biossensoriais/instrumentação , Técnicas Biossensoriais/métodos , Diabetes Mellitus/sangue , Diabetes Mellitus/diagnóstico
2.
Nat Prod Res ; 38(5): 813-818, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-37096654

RESUMO

The aim of this work is to prepare ternary blended polyvinyl alcohol (PVA)-urea hydrogels containing Ormocarpum cochinchinense, Cinnamomum zeylanicum and antibiotic cephalexin by freezing-thawing method in order to assess the wound healing qualities. In addition to being a synthetic polymer, PVA is a recyclable and biocompatible artificial polymer blend that has attracted a lot of interest in biological applications. The freezing-thawing process with PVA-urea blend is used to make hydrogel film. Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), scanning electron microscopy (SEM) and swelling investigations were carried out for the composite membranes. Biological studies involving antibacterial, antifungal, cytotoxicity and wound healing activities were also carried out for the composite membranes. The composite membrane developed has a lot of potential for wound dressing and other applications.


Assuntos
Antibacterianos , Álcool de Polivinil , Cicatrização , Espectroscopia de Infravermelho com Transformada de Fourier , Antibacterianos/farmacologia , Antibacterianos/química , Bandagens , Polímeros
3.
J Environ Manage ; 324: 116265, 2022 Dec 15.
Artigo em Inglês | MEDLINE | ID: mdl-36179469

RESUMO

Impact of heavy metal (HM) pollution and its understanding on environment as well as human beings has grown a lot during the last few decades. The goal of this study is to create a scientometric study on heavy metal contamination, in the period 1989 to 2020, in order to provide futuristic goals for the new researchers on wastewater treatment. For this, a search was conducted in the Web of Science (WoS) and Scopus databases, related to heavy metal pollution. Totally, 37,154 records were collected during the study period from 1989 to 2020. The findings revealed that China, the United States, and India has most referenced papers across a wide range of trans disciplinary issues such as toxicity, technology, and pollution. As a result, this study concludes that more research on various treatment methods is required in order to obtain high-quality water for consumption and routine activities, with the incorporation of various treatment tasks poses various challenges for the upcoming future studies.


Assuntos
Monitoramento Ambiental , Metais Pesados , Humanos , Monitoramento Ambiental/métodos , Metais Pesados/análise , Poluição Ambiental/análise , China , Índia
4.
J Environ Manage ; 318: 115600, 2022 Sep 15.
Artigo em Inglês | MEDLINE | ID: mdl-35772271

RESUMO

Photocatalysis technology is observed to be an effective approach for its outstanding performance to eliminate wide range of organic pollutants including dyes in textile effluent. Despite growing number of studies, there is no scientometric perspective addressing the research topic "photocatalytic degradation of dye effluents". In this regard, a total of 954 documents were extracted from the Web of Science (WoS) database using keywords search to cover all the published documents during the period 1996-2020. Publications in this area started to increase exponentially from year 2007. The most dominant subject categories were Engineering, Chemistry and Environmental Science & Ecology. Applied Catalysis B-Environmental and Desalination & Water Treatment were identified as the most-impactful and productive journals respectively. Authors based in India accounted for 29.6% of total publications followed by China (14.2%); but in terms of citations Spain and Italy were more influential. Based on keyword analysis, azo dyes, TiO2, nanoparticles, adsorption, methylene blue, visible light, ZnO and kinetics are the most studied, and visible light mediated photocatalysis, hybrid treatment systems, nano based photocatalysis and more recently, metal based photocatalysis, have received most attention. Studies on cost and energy analysis, recovery of value-added products, development of more efficient photocatalytic materials and new photocatalyst regeneration approaches should be considered for future research. This study therefore, provides a comprehensive understanding about the trends and patterns of the specified research field worldwide.


Assuntos
Poluentes Químicos da Água , Purificação da Água , Compostos Azo , Catálise , Corantes
5.
Front Plant Sci ; 13: 851504, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-35519814

RESUMO

Cotton productivity under water-stressed conditions is controlled by multiple quantitative trait loci (QTL). Enhancement of these productivity traits under water deficit stress is crucial for the genetic improvement of upland cotton, Gossypium hirsutum. In the present study, we constructed a genetic map with 504 single nucleotide polymorphisms (SNPs) covering a total span length of 4,416 cM with an average inter-marker distance of 8.76 cM. A total of 181 intra-specific recombinant inbred lines (RILs) were derived from a cross between G. hirsutum var. MCU5 and TCH1218 were used. Although 2,457 polymorphic SNPs were detected between the parents using the CottonSNP50K assay, only 504 SNPs were found to be useful for the construction of the genetic map. In the SNP genotyping, a large number of SNPs showed either >20% missing data, duplication, or segregation distortion. However, the mapped SNPs of this study showed collinearity with the physical map of the reference genome (G. hirsutum var.TM-1), indicating that there was no chromosomal rearrangement within the studied mapping population. RILs were evaluated under multi-environments and seasons for which the phenotypic data were acquired. A total of 53 QTL controlling plant height (PH), number of sympodial branches, boll number (BN), and boll weight (BW) were dissected by QTL analysis under irrigated and water stress conditions. Additionally, it was found that nine QTL hot spots not only co-localized for more than one investigated trait but were also stable with major QTL, i.e., with > 10% of phenotypic variation. One QTL hotspot on chromosome 22 flanked by AX-182254626-AX-182264770 with a span length of 89.4 cM co-localized with seven major and stable QTL linked to a number of sympodial branches both under irrigated and water stress conditions. In addition, putative candidate genes associated with water stress in the QTL hotspots were identified. Besides, few QTL from the hotspots were previously reported across various genetic architects in cotton validating the potential applications of these identified QTL for cotton breeding and improvement. Thus, the major and stable QTL identified in the present study would improve the cotton productivity under water-limited environments through marker-assisted selection.

6.
J Indian Soc Periodontol ; 25(4): 320-329, 2021.
Artigo em Inglês | MEDLINE | ID: mdl-34393403

RESUMO

BACKGROUND: Multiple gingival recession (MGR) coverage, especially in esthetic area, demands a high patient satisfaction. Coronally advanced flap modifications, namely Zucchelli's technique (ZT) and vestibular incision subperiosteal tunnel access (VISTA), are techniques, recommended in the correction of MGR. AIM: The purpose was to comparatively analyze the ZT and VISTA technique reinforced with the platelet-rich fibrin membrane in the management of MGR. MATERIALS AND METHODS: This split-mouth, randomized study comprised 16 consenting, systemically healthy participants. The bilateral Miller's multiple class I and II lesions were managed with ZT and VISTA technique and had a follow-up period of 18 months. Gingival thickness (GT), mean percentage of root coverage, and patient-centered outcome scales, including patient comfort score, patient esthetic score, and hypersensitivity score, were the primary outcome measures. Further clinical parameters assessed were gingival index, probing depth, clinical attachment level, and width of keratinized gingiva. STATISTICAL ANALYSIS AND RESULTS: Paired t-test and unpaired t-test were used for intragroup comparison and intergroup analysis, respectively. While both the techniques exhibited high root coverage percentage (VISTA: 93.95% and ZT: 96.84%), statistically significant difference was noted with patient esthetic score and surgical mortality score in VISTA. CONCLUSION: Both ZT and VISTA were effective in terms of root coverage and GT augmentation in MGR management. From the patient's perspective, they preferred VISTA technique over ZT, stating its minimal postoperative morbidity and improved esthetic outcome. Hence, within the limitations of this study, the VISTA technique was found to be a superior alternative compared to that of ZT in MGR management.

7.
J Pharm Bioallied Sci ; 13(Suppl 1): S284-S288, 2021 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-34447094

RESUMO

BACKGROUND: Peri implant infection in dental implantology is a frequently encountered clinical problem. Titania nanotubes (TNTs) are recent improvement in surface characterization, showing promising results. AIM: The nanosurface parameter tweaking has been implicated with profound change in the microbiological and biological response. Hence, it was proposed that alteration in the nanotube diameter could have positive influence in its antibacterial activity against salient periodontal pathogens. MATERIALS AND METHODS: Commercially, pure titanium discs of 8-mm diameter and 1.5-mm thickness were prepared. Polished titanium discs were used as control (Group A). Vertically oriented, structured TNTs were fabricated by anodization technique and grouped as B and C, having nanotube diameter, 40 and 80 nm subsequently. The surface characterizations of the samples were done by scanning electron microscope analysis. The antibacterial activity was evaluated with the bacterial colony counting method, at 24 h, 72 h, and 1-week intervals. STATISTICAL ANALYSIS: The one-way analysis of variance and Tukey's honest significance post hoc test were employed to assess the statistical significance. RESULTS: The 80 nm nanotubes showed better antibacterial activity comparatively, at all three-time intervals investigated. CONCLUSION: The optimal TNT diameter of 80 nm was the most effective from an antimicrobial stand point of view.

8.
J Pharm Bioallied Sci ; 13(Suppl 2): S1496-S1500, 2021 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-35018017

RESUMO

AIM: Three-dimensional (3D) printed models are contemporary volumetric bone graft assessment technique for secondary alveolar bone grafting (SABG) in cleft lip and palate (CLP) patients. The study aimed at evaluation of long-term stability of iliac autograft in SABG using multislice computed tomography (CT) and 3D-printed model-based volumetric analysis. MATERIALS AND METHODS: Twenty-eight patients were included in this prospective clinical study. CT image (T1) was taken after orthodontic maxillary expansion, correlating with the presurgical image. Furthermore, 3D-printed model was prepared, and volumetric assessment of graft needed was ascertained with water displacement technique. SABG was carried on with the anterior iliac crest autografting procedure. After 1-year follow-up, postoperative CT analysis (T2) was followed upon. RESULTS: The stability of bone graft at the 1-year postoperative was found to be 43.74% with mean bone loss of 56.26% (95% confidence interval; P < 0.005). The moderate scale of CLP cases has shown statistically significant bone stability compared to that of severe and mild cases. Furthermore, the 3D-printed model has shown a significant difference to that of T1 CT imaging (P < 0.005). CONCLUSION: Within the limitations of the study, it seems appropriate to conclude that 3D-printed models serves as better reference than CT imaging in the context of planning and execution of precise bone grafting in SABG.

9.
Indian J Med Res ; 152(5): 456-467, 2020 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-33707387

RESUMO

Biosimilars or similar biotherapeutic products are the biological products approved by regulatory agencies based on the demonstration of similarity in quality, safety and efficacy with reference biologics (or original biologics). Though biosimilars could be considered as interchangeable therapeutic alternatives over original biologics, there are concerns regarding their similarity in effectiveness and safety with reference product along with the level of evidence of similarity required for approval. The biosimilars, particularly, monoclonal antibodies that are developed based on the complex manufacturing processes, require stringent comparative evaluations. The Indian Regulatory Authorities in July 2012 developed the first guidelines for approval of similar biologics, which comprised requirements for the manufacturing process, quality evaluation, preclinical and clinical studies, as well as post-marketing studies. The 2016 guidelines, an update to previous guidelines, were released with the intent to provide a well-defined pathway at par with international regulations for the approval of similar biologics in India. This article highlights the key attributes of the 2016 Regulatory Guidelines and also describes the aspects such as interchangeability, nomenclature and labelling of similar biologics in India. Rigorous consideration is imperative for highly complex similar biologics of monoclonal antibodies on a case-to-case basis.


Assuntos
Medicamentos Biossimilares , Anticorpos Monoclonais/uso terapêutico , Medicamentos Biossimilares/uso terapêutico , Humanos , Índia
10.
Gen Dent ; 65(4): 69-74, 2017.
Artigo em Inglês | MEDLINE | ID: mdl-28682286

RESUMO

The aim of this study was to compare the efficacy and safety of transdermal and oral routes of diclofenac for postoperative pain management in patients undergoing dental implant placement. Twenty systemically healthy, partially edentulous patients who required dental implants bilaterally in the mandibular first molar region were included. While the patient was under local anesthesia, an implant was placed in the mandibular first molar region of one quadrant. After a minimum of 4 weeks, an implant was placed in the contralateral quadrant under local anesthesia. Patients were prescribed 50 mg of oral diclofenac, taken twice daily for 3 days, following implant placement on the first side and a 100-mg diclofenac transdermal patch, placed once daily for 3 days, after surgery on the contralateral side. Postoperative pain was documented using the Numeric Rating Scale, Verbal Rating Scale, and Pain Relief Scale. Demographic, intraoperative, and postoperative characteristics were comparable in all the patients. The data obtained with the 3 subjective scales were analyzed by the Mann-Whitney test. No statistically significant differences in scores were discerned between the oral and transdermal routes of diclofenac delivery. None of the patients developed any adverse effects when using the transdermal patch, whereas 3 patients reported gastric irritation and a mild burning sensation when taking oral diclofenac. Thus, while the efficacy of transdermal and oral diclofenac for postoperative pain management was similar, the safety of the transdermal diclofenac patches was evidently superior. Further research with larger patient samples is necessary, but delivery of diclofenac through a transdermal route is a promising approach to the management of postoperative pain.


Assuntos
Anti-Inflamatórios não Esteroides/administração & dosagem , Implantação Dentária/efeitos adversos , Diclofenaco/administração & dosagem , Dor Pós-Operatória/tratamento farmacológico , Administração Cutânea , Administração Oral , Adulto , Idoso , Anti-Inflamatórios não Esteroides/uso terapêutico , Diclofenaco/uso terapêutico , Feminino , Humanos , Masculino , Pessoa de Meia-Idade , Dor Pós-Operatória/etiologia
11.
Indian J Dent Res ; 27(3): 256-61, 2016.
Artigo em Inglês | MEDLINE | ID: mdl-27411653

RESUMO

CONTEXT: The substantial knowledge concerning ergonomics and its practical application is vital for forestalling musculoskeletal disorders. The role of equipment ergonomics (EE) in preventing these work-related ailments is significantly noteworthy. AIM: The aim of the study was to assess the prevailing perception of postgraduates (PGs) and interns regarding EE and preparing the Indian dental workforce for the challenges of India's growing economy and population. SETTINGS AND DESIGN: Authors conducted a cross-sectional survey between December 2013 and February 2014 amidst the interns and PG dental students of Davangere city, Karnataka, India. SUBJECTS AND METHODS: The data were collected using 21-item custom designed proforma, comprising of questions evaluating student's basic knowledge about EE. STATISTICAL ANALYSIS USED: Statistical analysis was done using Chi-square test in each group (PGs and interns) and Mann-Whitney test was implemented for comparison between both groups. RESULTS: Of 358 subjects surveyed, 48% PGs and 52% interns affirmed that they came across EE only through this survey. In addition, 91.18% of PGs and 90.59% interns believed that the accentuation on EE is less in the current dental curriculum. CONCLUSIONS: Comprehensive understanding and practical application of EE among the participants was found to be lacking. The importance of microbreaks and chair side exercises should be emphasized and training should be initiated at an early stage before improper postural habits develop.


Assuntos
Equipamentos Odontológicos , Ergonomia , Conhecimentos, Atitudes e Prática em Saúde , Internato e Residência , Estudantes de Odontologia , Adulto , Estudos Transversais , Currículo , Feminino , Humanos , Índia , Masculino , Inquéritos e Questionários
12.
ScientificWorldJournal ; 2016: 6854303, 2016.
Artigo em Inglês | MEDLINE | ID: mdl-26881272

RESUMO

Wireless sensor networks (WSNs) consist of lightweight devices with low cost, low power, and short-ranged wireless communication. The sensors can communicate with each other to form a network. In WSNs, broadcast transmission is widely used along with the maximum usage of wireless networks and their applications. Hence, it has become crucial to authenticate broadcast messages. Key management is also an active research topic in WSNs. Several key management schemes have been introduced, and their benefits are not recognized in a specific WSN application. Security services are vital for ensuring the integrity, authenticity, and confidentiality of the critical information. Therefore, the authentication mechanisms are required to support these security services and to be resilient to distinct attacks. Various authentication protocols such as key management protocols, lightweight authentication protocols, and broadcast authentication protocols are compared and analyzed for all secure transmission applications. The major goal of this survey is to compare and find out the appropriate protocol for further research. Moreover, the comparisons between various authentication techniques are also illustrated.

13.
Contemp Clin Dent ; 6(3): 299-304, 2015.
Artigo em Inglês | MEDLINE | ID: mdl-26321824

RESUMO

BACKGROUND AND OBJECTIVE: Transmucosal analgesic delivery is a promising approach to periodontal postoperative pain management. The purpose of this clinical trial is to appraise the effectiveness of transmucosal drug delivery system with meloxicam films and to identify its minimum effective dosage via this route after periodontal flap surgery. MATERIALS AND METHODS: The analgesic mucoadhesive films were formulated using meloxicam and hydroxypropyl methyl cellulose polymer by solvent casting method. The sample size consisted of 60 chronic periodontitis patients who require periodontal flap surgery. The subjects were randomized using lottery method into four groups (Group A - 45 mg; B - 30 mg; C - 20 mg; D - 10 mg meloxicam per film). After periodontal flap surgery, the respective meloxicam mucoadhesive films were placed over the surgical site and were removed on 4(th) day of postsurgery. The primary outcome measure was postsurgical pain level and recorded at 1(st), 2(nd), 3(rd), 4(th), 5(th), 24(th), and 48(th) h using a 0-10 mm visual analog scale with markings from 0 = no pain to 10 = extreme pain. RESULTS: The postoperative pain control observed in Groups A and B was found to be effective, and the patient comfort level was very satisfactory. Whereas in Group C, it was found to be high in the first 3 h postsurgically, after which adequate pain relief was seen. Group D exhibited inadequate pain relief. No adverse reactions were noted after applying the film in any of the groups. CONCLUSION: Transmucosal delivery of meloxicam was found to be effective and safe in postsurgical pain control of periodontal flap surgery. The minimum effective dosage via this route for meloxicam was found to be with 30 mg mucoadhesive films.

15.
Spectrochim Acta A Mol Biomol Spectrosc ; 124: 277-84, 2014 Apr 24.
Artigo em Inglês | MEDLINE | ID: mdl-24500730

RESUMO

The FT-IR and FT-Raman spectra of 4-(dimethylamino) pyridine (4DMAP) have been recorded in the region 4000-500 cm(-1)and 3500-100 cm(-1). Quantum chemical calculations of energy, geometry and vibrational wavenumbers of 4DMAP were carried out by using ab initio HF and density functional theory (DFT/B3LYP) with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. The harmonic vibrational wavenumbers were calculated and the scaled wavenumbers have been compared with the experimental FT-IR and FT-Raman spectra. The quantum chemical parameters have been computed from the HOMO-LUMO energy values. Temperature dependence thermodynamic parameters and magnetic properties of the title compound have been analyzed. Using NBO analysis the stability of the molecule arising from hyper-conjugative interactions, charge delocalization has been analyzed. The first-order hyper-polarizability (ß) values of the title molecule were computed by B3LYP method. Finally the theoretically spectrograms for FT-IR and FT-Raman spectra of the title molecule have been constructed which show good agreement with recorded spectra.


Assuntos
4-Aminopiridina/análogos & derivados , Fenômenos Magnéticos , Modelos Moleculares , Teoria Quântica , Temperatura , Vibração , 4-Aminopiridina/química , Elétrons , Conformação Molecular , Espectroscopia de Infravermelho com Transformada de Fourier , Análise Espectral Raman
16.
Artigo em Inglês | MEDLINE | ID: mdl-24291435

RESUMO

The experimental FT-IR (4000-400 cm(-1)) and FT-Raman (3500-100 cm(-1)) spectra of p-(p-hydroxyphenoxy) benzoic acid have been recorded. Quantum chemical calculations of energies, geometries, and vibrational wavenumbers of p-(p-hydroxyphenoxy) benzoic acid (PPHPBA) are carried out using HF and DFT/B3LYP methods with 6-311G (d,p) basis set. The optimized geometrical parameters obtained by B3LYP method show a good agreement with experimental data. The difference between the observed and scaled wave number values of most of the fundamentals is very small. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanical method. The calculated HOMO and LUMO energies allow the calculation of atomic and molecular properties and they also show that charge transfer occurs in the molecule. A detailed molecular picture of PPHPBA and its intermolecular interactions were obtained from NBO analysis. The temperature dependence of various thermodynamic parameters was also studied. The paramagnetic behavior of the molecule under consideration has been investigated and the variation of paramagnetic susceptibility with temperature has been studied.


Assuntos
Benzoatos/química , Ácido Benzoico/química , Fenômenos Magnéticos , Modelos Moleculares , Éteres Fenílicos/química , Teoria Quântica , Vibração , Conformação Molecular , Espectroscopia de Infravermelho com Transformada de Fourier , Análise Espectral Raman , Termodinâmica
17.
Indian J Pharm Sci ; 76(6): 564-7, 2014.
Artigo em Inglês | MEDLINE | ID: mdl-25593394

RESUMO

Haloperidol, an antipsychotic drug, leads to the development of a behavioural state called catalepsy, in which the animal is not able to correct an externally imposed posture. In the present study we have attempted to evaluate the anticataleptic effect of Tribulus terrestris on haloperidol-induced catalepsy in albino mice. Mice were allocated to four groups, each group containing six animals. Both, the test drug, Tribulus terrestris and the standard drug trihexyphenidyl were uniformly suspended in 1% gum acacia solution. Catalepsy was induced in mice with haloperidol (1.0 mg/kg, intraperitoneally). The first group received the vehicle (10 ml/kg, orally), the second group received trihexyphenidyl (10 mg/kg, orally) and the remaining two groups received Tribulus terrestris (100, 200 mg/kg, orally). The animals were assessed after single and repeated dose administration for ten days, 30 min prior to haloperidol, using standard bar test. The result of the present study demonstrates Tribulus terrestris has a protective effect against haloperidol-induced catalepsy, which is comparable to the standard drug used for the same purpose. Our study indicates Tribulus terrestris can be used to prevent haloperidol-induced extrapyramidal side effects.

18.
Artigo em Inglês | MEDLINE | ID: mdl-23735205

RESUMO

In this work, FT-IR and FT-Raman spectra are recorded on the solid phase of 5-nitro-2-furoic acid (abbreviated as NFA) in the regions 4000-400 cm(-1) and 3500-100 cm(-1) respectively. The geometrical parameters, vibrational assignments, HOMO-LUMO energies and NBO calculations are obtained for the monomer and dimer of NFA from HF and DFT (B3LYP) with 6-311++G (d, p) basis set calculations. Second order perturbation energies and electron density (ED) transfer from filled lone pairs of Lewis base to unfilled Lewis acid sites of NFA are discussed on the basis of NBO analysis. Intermolecular hydrogen bonds exist through COOH groups; give the evidence for the formation of dimer entities in the title molecule. The theoretically calculated harmonic frequencies are scaled by common scale factor. The observed and the calculated frequencies are found to be in good agreement. The thermodynamic functions were obtained for the range of temperature 100-1000 K. The polarizability, first hyperpolarizability, anisotropy polarizability invariant has been computed using quantum chemical calculations. The chemical parameters were calculated from the HOMO and LUMO values. The NMR chemical shielding anisotropy (CSA) parameters were also computed for the title molecule.


Assuntos
Furanos/química , Espectroscopia de Ressonância Magnética , Modelos Moleculares , Dinâmica não Linear , Teoria Quântica , Análise Espectral Raman , Vibração , Anisotropia , Dimerização , Ligação de Hidrogênio , Conformação Molecular , Espectroscopia de Infravermelho com Transformada de Fourier , Termodinâmica
19.
Spectrochim Acta A Mol Biomol Spectrosc ; 101: 356-69, 2013 Jan 15.
Artigo em Inglês | MEDLINE | ID: mdl-23123243

RESUMO

FT-IR and FT-Raman spectra of 2,3,4,5-tetrachlorophenol (TCP) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1) respectively. The total energy calculations of TCP were tried for the possible conformers. The molecular structure, geometry optimization, vibrational frequencies were obtained by the ab initio and DFT levels of theory (B3LYP and B3PW91) with the standard basis sets, 6-311++G(d, p) and 6-311+G(d, p) for C1 and C2 conformers. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic functions (heat capacity, entropy, vibrational partition function and Gibbs energy) from spectroscopic data by statistical methods were obtained for the range of temperature 100-1000 K. The polarizability, first hyperpolarizability, anisotropy polarizability invariant has been computed using quantum chemical calculations. The chemical parameters were calculated from the HOMO and LUMO values.


Assuntos
Clorofenóis/química , Modelos Moleculares , Conformação Molecular , Teoria Quântica , Espectroscopia de Infravermelho com Transformada de Fourier , Análise Espectral Raman , Termodinâmica
20.
Artigo em Inglês | MEDLINE | ID: mdl-22925978

RESUMO

The FT-IR and FT-Raman spectra of 2,6-Bis(chloromethyl)pyridine (BCMP) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The total energy calculations of BCMP were tried for the possible rotational isomers. The molecular structure, geometry optimization, vibrational frequencies were obtained by the HF and density functional theory (DFT/B3LYP) method with 6-311+G(d,p) basis set for the most stable rotational isomer "R3". The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. The stability of the molecule was analyzed using NBO analysis. The thermodynamic functions (heat capacity, entropy, vibrational partition function and Gibbs energy) were obtained for the range of temperature 100 K-700 K.


Assuntos
Modelos Moleculares , Piridinas/química , Teoria Quântica , Análise Espectral Raman , Vibração , Isomerismo , Cinética , Conformação Molecular , Rotação , Espectroscopia de Infravermelho com Transformada de Fourier , Termodinâmica
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