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1.
Sensors (Basel) ; 23(16)2023 Aug 14.
Artículo en Inglés | MEDLINE | ID: mdl-37631712

RESUMEN

Structural health monitoring is crucial for ensuring the safety and reliability of civil infrastructures. Traditional monitoring methods involve installing sensors across large regions, which can be costly and ineffective due to the sensors damage and poor compliance with structural members. This study involves systematically varying the graphene nanoplatelets (GNPs) concentration and analyzing the strength performance and piezoresistive behavior of the resulting composites. Two different composites having natural and recycled sands with varying percentages of GNPs as 2%, 4%, 6%, and 8% were prepared. Dispersion of GNPs was performed in superplasticizer and then ultrasonication was employed by using an ultrasonicator. The four-probe method was utilized to establish the piezoresistive behavior. The results revealed that the compressive strength of mortar cubes with natural sand was increased up to a GNP content of 6%, beyond which it started to decline. In contrast, specimens with recycled sand showed a continuous decrease in the compressive strength. Furthermore, the electrical resistance stability was observed at 4% for both natural and recycled sands specimens, exhibiting linearity between the frictional change in the resistivity and compressive strain values. It can be concluded from this study that the use of self-sensing sustainable cementitious composites could pave their way in civil infrastructures.

2.
Int J Surg Case Rep ; 116: 109196, 2024 Mar.
Artículo en Inglés | MEDLINE | ID: mdl-38368667

RESUMEN

INTRODUCTION AND IMPORTANCE: This case report presents a rare occurrence of multiple bilateral breast fibroadenomas, one evolving into ductal carcinoma in situ (DCIS) and invasive carcinoma, occurring simultaneously with a benign phyllodes tumor in the same breast. The importance of this case lies in emphasizing the crucial need for surveillance in patients with a long history of fibroadenomas and the necessity to investigate any rapid change in the size of fibroadenoma. CASE PRESENTATION: A 35-year-old multiparous female with a 17 year history of bilateral multiple breast lumps presented with recent onset of right breast pain and yellowish nipple discharge. Two lumps in her right breast had demonstrated an increase in size. Examination revealed a significant mass in the retroareolar region of the right breast and another at the 2 o'clock position. Histopathological examination of the biopsy specimens revealed fibroadenoma and benign phyllodes tumor. The patient underwent a bilateral breast lumpectomy. Further histopathological examination revealed ductal carcinoma in situ and invasive carcinoma within a complex fibroadenoma in the right breast and benign phyllodes tumor. Sentinel lymph node biopsy was negative. She had adjuvant radiations and trastuzumab. Regular follow-ups show no recurrence. CLINICAL DISCUSSION: Fibroadenomas are usually benign but rarely undergo malignant change. Quick response to size changes and early detection greatly enhance patient results. CONCLUSION: Ductal carcinoma in situ and invasive breast cancer, a rare malignancy found within a fibroadenoma, necessitates histopathological specimens and immunohistochemical results for accurate diagnosis. Survival rates are significantly enhanced through a multidisciplinary approach.

3.
Sci Rep ; 14(1): 1890, 2024 Jan 22.
Artículo en Inglés | MEDLINE | ID: mdl-38253684

RESUMEN

Glass fiber-reinforced polymer (GFRP) reinforcements are superior to traditional steel bars in concrete structures, particularly in vertical elements like columns, and offer significant advantages over conventional steel bars when subjected to axial and eccentric loadings. However, there is limited experimental and numerical research on the behavior of GFRP-reinforced concrete (RC) columns under eccentric loading having different spacing of stirrups. In this study, six specimens were cast under three different values of eccentricities (25 mm, 50 mm, and 75 mm) with two groups of stirrups spacing (50 mm and 100 mm). The experimental results showed that by increasing the eccentricity value, there was a reduction in the load-carrying capacity of the specimens. The finite element ABAQUS software was used for the numerical investigation of this study. The results from the finite element analysis (FEA) were close to the experimental results and within the acceptable range. The maximum difference between the experimental and FEA results was 3.61% for the axial load and 12.06% for the deformation.

4.
Cureus ; 15(9): e44827, 2023 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-37809239

RESUMEN

Background Delirium is a common and serious complication among critically ill patients in the intensive care unit. Knowledge of the risk factors of delirium can help tremendously in the diagnosis of delirium. Methods In April of 2023, a cross-sectional multicenter study was conducted in eight intensive care units (ICUs) across Pakistan. Delirium was assessed using the intensive care delirium screening checklist. Demographic and clinical data were collected, and multivariable logistic regression analysis was performed to identify predictors of delirium. A total of 256 patients were enrolled in the study. Results The mean age of participants was 56 (S.D. 12) years. The point prevalence of delirium was 39%, and the point prevalence did not vary significantly among the participating intensive care units. Advanced age, higher Acute Physiology and Chronic Health Evaluation - IV (APACHE IV) scores, and higher Richmond Agitation-Sedation Scale (RASS) scores at enrollment were identified as significant predictors of delirium. Conclusion The high prevalence of delirium, observed at 39.0%, emphasizes the importance of proactive screening and effective management strategies in the ICU setting. Healthcare providers in Pakistan should be mindful of these risk factors and implement preventive measures to minimize the occurrence of delirium in critically ill patients. Further research and implementation of targeted interventions are warranted to improve patient outcomes and enhance the overall quality of care in this population.

5.
Cureus ; 15(10): e46949, 2023 Oct.
Artículo en Inglés | MEDLINE | ID: mdl-38022183

RESUMEN

Cervical Pott's disease, a form of spinal tuberculosis (TB), is a significant concern in low- and middle-income countries (LMICs). Early detection and treatment are critical to preventing complications like vertebral collapse. Clinical and radiological features of cervical Pott's disease can resemble other spinal conditions, posing diagnostic challenges. We present a case of a 28-year-old female who initially presented with quadriplegia, cervical instability, and high-grade fever. Through multidisciplinary collaboration and prompt intervention, the patient was diagnosed with cord compression syndrome secondary to a cervical abscess and probable cervical Pott's disease. Anti-tuberculosis treatment (ATT) and steroids were initiated, leading to significant improvement in symptoms and disease resolution. In summary, this case underscores the diagnostic challenge of cervical Pott's disease and the importance of imaging in TB diagnosis in resource-limited settings. The positive treatment response emphasizes early intervention's significance.

6.
Materials (Basel) ; 16(2)2023 Jan 14.
Artículo en Inglés | MEDLINE | ID: mdl-36676563

RESUMEN

Failure due to cracks is a major structural safety issue for engineering constructions. Human examination is the most common method for detecting crack failure, although it is subjective and time-consuming. Inspection of civil engineering structures must include crack detection and categorization as a key component of the process. Images can automatically be classified using convolutional neural networks (CNNs), a subtype of deep learning (DL). For image categorization, a variety of pre-trained CNN architectures are available. This study assesses seven pre-trained neural networks, including GoogLeNet, MobileNet-V2, Inception-V3, ResNet18, ResNet50, ResNet101, and ShuffleNet, for crack detection and categorization. Images are classified as diagonal crack (DC), horizontal crack (HC), uncracked (UC), and vertical crack (VC). Each architecture is trained with 32,000 images equally divided among each class. A total of 100 images from each category are used to test the trained models, and the results are compared. Inception-V3 outperforms all the other models with accuracies of 96%, 94%, 92%, and 96% for DC, HC, UC, and VC classifications, respectively. ResNet101 has the longest training time at 171 min, while ResNet18 has the lowest at 32 min. This research allows the best CNN architecture for automatic detection and orientation of cracks to be selected, based on the accuracy and time taken for the training of the model.

7.
Cureus ; 15(12): e50242, 2023 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-38192941

RESUMEN

Paget's disease of bone (PDB) is a focal disorder of skeletal remodeling leading to alteration of bony structures and properties, uncommonly reported in people under the age of 40 years, particularly in the Southeast Asia region. In the literature, PDB has been well reported in regions of Europe, in contrast to Asia where there has been limited records of prevalence of PDM especially in the younger age population. Here, we report a 21-year-old male patient presenting with an advanced disease with complaints of auditory impairment, bone pain, and neurological signs due to compression of the interverbal disc developed progressively over two months, having an elevated serum alkaline phosphatase level of 601 IU/L. The patient was administered zoledronic acid that brought significant improvement in his health. We aim to signify the advanced presentation of PDB in our region to create awareness about the condition among physicians and aid in the prompt diagnosis and prevention of the most dreaded complications of the disease, such as osteosarcoma, secondary osteoarthritis, and fractures.

8.
Heliyon ; 9(11): e21702, 2023 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-38027903

RESUMEN

Recently, all inorganic double perovskites have drawn a lot of interest as promising solar materials. The optical, structural, thermoelectric, electronic, and mechanical properties of double halide perovskites A2LiGaI6 (A = Cs, Rb) are explored via first-principles calculations with the WIEN2k code, using GGA PBEsol and TB-mBJ potentials. The majority of perovskite materials utilized in the highest-performing solar cells have bandgaps ranging between 1.48 and 1.62 eV. The compounds A2LiGaI6 (A = Cs, Rb) have a direct bandgap of 1.51 eV and 1.55 eV, respectively, and are expected to be useful in solar cells. The optical study shows that there are large absorption bands in the visible region, as determined by the dielectric constant, absorption, and other dependent factors. Their potential for use in solar cells is increased by their absorption in the visible part. The BoltzTraP code has been used to perform thermoelectric studies to assess the electrical, thermal conductivities, and Seebeck coefficient. They are important for construction of thermoelectric generators that harvest heat energy because of their high figure of merit and incredibly low thermal conductivity of lattice at ambient temperature. Furthermore, by examining the spectroscopic limit maximum efficiency, up to 30 % efficiency is predicted for both compositions, which paves the way for the applicability of them in solar energy conversion.

9.
Int J Surg Case Rep ; 112: 108904, 2023 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-37844385

RESUMEN

INTRODUCTION: A volvulus is a serious surgical emergency caused by torsion or hyper-flexion of the bowel loop and its mesentery on a fixed point. Cecal volvulus is an uncommon cause of intestinal obstruction, accounting for just 1-1.5 % of all cases of bowel obstruction. CASE PRESENTATION: A 33-year-old intellectually disabled male presented to the emergency department with complaints of generalized abdominal pain, absolute constipation, and non-projectile vomiting. He had a grossly distended and rigid abdomen with generalized tenderness and guarding. The abdomen was hyper-resonant. Bowel sounds were hypoactive. Digital rectal examination revealed an empty and collapsed rectum with no stool staining of the finger. Laboratory reports showed leukocytosis and neutrophilia. Radiographic imaging was consistent with acute intestinal obstruction. Laparotomy was performed, and cecal volvulus with viable bowel and acute appendicitis was diagnosed intra-operatively. Manual detorsion, cecopexy, and appendectomy were performed. The patient had an uneventful postoperative course. The patient is still on follow-up since June 2023, and no complication has occurred. CLINICAL DISCUSSION: Cecal volvulus is an uncommon cause of intestinal obstruction with multiple etiologies. The annual incidence of cecal volvulus is estimated to be between 2.8 and 7.1 cases per million. Cecal volvulus may lead to life-threatening complications such as bowel ischemia and perforation. CONCLUSION: Diagnosis of cecal volvulus must be made promptly to prevent bowel gangrene and perforation. In this case, manual detorsion and cecopexy were performed as the bowel was viable per-operatively due to early surgical intervention.

10.
Front Psychol ; 13: 904726, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-36211853

RESUMEN

Unsustainable HR practices impose illegitimate tasks on employees due to a shortage of resources. These illegitimate tasks bring counterproductive work behavior in terms of workplace incivility that creates a sense of ostracism in employees. To address these issues, the study examined the relationship among unsustainable HR practices in terms of illegitimate tasks and workplace ostracism. Whereas workplace incivility is defined as an underlying reason through which this association exists. Adopting a theoretical framework from earlier research, the study used cross-sectional data and subsequently a method of quantitative research, and the sample comprised permanent faculty members of private universities in Pakistan working in different departments with different role titles. Smart PLS was applied to run multiple statistics analyzed on the obtained data. The results from the study supported the hypothesis by depicting a positive and significant association between illegitimate tasks and workplace ostracism. Further, workplace incivility was playing the mediating role between illegitimate tasks and workplace ostracism. The results from the study carry significant implications for managers and researchers. Recommendations and future research directions are also discussed in the paper.

11.
Materials (Basel) ; 15(7)2022 Apr 02.
Artículo en Inglés | MEDLINE | ID: mdl-35407953

RESUMEN

The manipulation of composition and pressure, which affect the structure and, as a result, lead to new desired properties, is particularly significant for optimizing device performance. By considering the importance of pressure treatment, this study explores bandgap engineering and tuned optical responses of the ternary Cd0.25Zn0.75S alloy over a pressure range of 0-20 GPa using density functional theory. The functional material exhibits cubic symmetry at all pressures, and its bulk modulus increases with pressure. It is a direct bandgap semiconductor at Γ symmetry point, and its bandgap energy increases from 3.35 eV to 3.86 eV with an increase in pressure. Optical properties change with pressure, such that the absorption coefficient increases and absorbs near-ultraviolet light, while the static dielectric constant and static refractive index both increase with pressure. The effects of pressure on other optical parameters such as dielectric constant, extinction coefficient, refractive index, optical conductivity, and reflection are also explored. These findings provide significant theoretical guidance for the use of the Cd0.25Zn0.75S semiconductor in fabricating optoelectronic and photovoltaic devices functioning at varying pressure ranges and altitudes.

12.
Sci Rep ; 12(1): 5719, 2022 Apr 06.
Artículo en Inglés | MEDLINE | ID: mdl-35387997

RESUMEN

In this study, researchers examined the effect of replacing a high-volume of cement with sugarcane bagasse ash (BA) and silica fume (SF). In addition to the control, three binary and three ternary blends of concrete containing different percentages of cement/BA and cement/BA/SF were tested to determine the various mechanical and microstructural properties of concrete. For each mix, eighteen cylindrical concrete specimens were cast followed by standard curing (moist at 20 °C) to test the compressive and tensile strengths of three identical specimens at 7, 28, and 91 days. The test results indicated that the binary mix with 20% BA and ternary mix with 33% BA and 7% SF exhibited higher strengths than all the other mixes, including the control. The higher strengths of these mixes are also validated by their lower water absorption and apparent porosity than the other mixes. Following mechanical testing, the micro and pore structures of all mixes were investigated by performing scanning electron microscopy/energy-dispersive X-ray spectroscopy (SEM-EDS), Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analysis (TGA), and nitrogen (N2) adsorption isotherm analysis. In SEM-EDS analysis, a dense and compact microstructure was observed for the BA20 and BA33SF7 mixtures due to the formation of high-density C-S-H and C-H phases. The formation of a large amount of C-S-H phases was observed through FTIR, where a prominent shift in peaks from 955 to 970 cm-1 was observed in the spectra of these mixes. Moreover, in N2 adsorption isotherm analysis, a decrease in the intruded pore volume and an increase in the BET surface area of the paste matrix indicate the densification of the pore structure of these mixes. As observed through TGA, a reduction in the amount of the portlandite phase in these mixes leads to the formation of their more densified micro and pore structures. The current findings indicate that BA (20%) and its blend with SF (40%) represents a potential revenue stream for the development of sustainable and high-performance concretes in the future.

13.
PLoS One ; 17(1): e0259170, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-35085248

RESUMEN

International openness can affect regional innovation through more export opportunities, enhanced import competition and the spillover effects of foreign direct investment. Many studies have been conducted based on different countries for capturing the determinants of regional innovation, but very little literature is available with contradictory findings for the case of China. Based on 19 years' panel data of 31 Chinese provinces, this paper analyzes the impact of international openness on regional innovation measured by the number of patent grants. The positive effects of overall trade and a higher proportion of exports and imports to GDP are significant and robust across different model specifications, indicating that an increase in international openness can promote regional innovating activities in China. The causal relationship of all the variables depicted by path analysis matches the results of the system GMM model. Higher intellectual property protection provides each region with the opportunity to obtain economic benefits from innovation and then make a higher investment in R&D activities. Besides, the lag effect of regional innovation capability can also explain a large part of local innovating activities. In our subsample regressions, the positive effect of trade openness on innovation is majorly manifested in developed areas like eastern provinces.


Asunto(s)
Desarrollo Económico , Propiedad Intelectual , China , Humanos , Invenciones , Inversiones en Salud , Política
14.
RSC Adv ; 11(51): 32330-32338, 2021 Sep 27.
Artículo en Inglés | MEDLINE | ID: mdl-35495534

RESUMEN

Photocatalytic materials attract continued scientific interest due to their possible application in energy harvesting. These applications critically rely on efficient photon absorption and exciton physics, which are governed by the underlying electronic structure. We report the electronic properties and optical response of the Bi2WO6 bulk photocatalyst using first-principle methods. The density functional theory DFT-computed electronic band gap is corrected by including Hubbard potentials for W-5d and O-2p orbitals, and one of the most advanced methods, Quasi-Particle (QP) GW at different levels, with semi-core states of Bi (5s and 5p) and W (4f), carefully taken into account in GW calculations. The perplexing nature of band character of Bi2WO6 is examined, and it comes out to be direct at PBE level without SOC. However, it shows indirect nature at GW level or when Spin-Orbit Coupling (SOC) is turned on even at PBE level. The optical response of the material system is computed within independent-particle approximation (IPA), taking into account local field effects and employing the time-dependent DFT (TDDFT) method. Bethe-Salpeter equation (BSE) is used to capture the excitonic effect, and the results of these approximations are compared with the experimental data. Our first-principle calculations results indicate that electron-hole interaction significantly modifies optical absorption of Bi2WO6, thereby verifying the reported experimental observations.

15.
J Photochem Photobiol B ; 174: 195-208, 2017 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-28780456

RESUMEN

The charge transfer (CT) interaction of 2-aminopyrimidine (AP) with chloranilic acid (CLA) as π-acceptor was investigated spectrophotometrically in acetonitrile at different temperatures in the range of 25-50°C. The 1:1 stoichiometry of the synthesized CT complex was detected using straight line method. Benesi-Hildebrand equation was used to determine the association constant (KCT), molar extinction coefficient (ε) and other physical parameters. Various thermodynamics parameters such as enthalpy (ΔH), entropy (ΔS) and free energy (ΔG) were determined using UV-Visible spectrophotometry in acetonitrile at different temperatures. 1H NMR, FTIR, ESI-MS, elemental analyses, and UV-Visible techniques were used to characterize the hydrogen-bonded CT complex. 1H NMR spectroscopy was also used for the analysis of the CT complex where both hydrogen bond and charge transfer were present in its molecular composition. The interaction of the selected organic compound with Ct-DNA was well investigated using fluorescence spectroscopic method. Stern-Volmer constant (Ksv) was used to estimate the fluorescence quenching efficiency. Circular dichroism (CD) spectroscopy was employed to measure the conformational change of DNA in the presence of CT complex. Furthermore, the drug CT complex detected changes in its viscosity. The charge transfer complex was formed as a result of the transfer of the lone pair of electrons from donor to the acceptor and exhibits well resolved charge transfer bands in the regions where absorption by both donor and acceptor were absent. The thermal composition and stability of the CT complex were analyzed using thermogravimetric and differential thermal analysis (TGA and DTA) studies. The X-ray crystal structure was used for the interpretation of the structure of the [(AP)+ (CLA)-] CT complex. The crystal structure indicated that cation and anion are linked through strong N+H----O- type of hydrogen bond.


Asunto(s)
Acetonitrilos/química , Benzoquinonas/química , ADN/metabolismo , Pirimidinas/química , Pirimidinas/metabolismo , Temperatura , Animales , Bovinos , Técnicas de Química Sintética , Cristalografía por Rayos X , Transporte de Electrón , Enlace de Hidrógeno , Modelos Moleculares , Conformación Molecular , Pirimidinas/síntesis química , Solventes/química , Espectrofotometría
16.
Artículo en Inglés | MEDLINE | ID: mdl-25813181

RESUMEN

The charge transfer (CT) complex of 1,2-dimethylimidazole (DMI) as an electron donor with π acceptor 2,4-dinitro-1-naphthol (DNN) has been studied spectrophotometrically in different solvents like chloroform, acetonitrile, methanol, methylene chloride, etc. at room temperature. The CT complex which is formed through the transfer of lone pair electrons from DMI to DNN exhibits well resolved CT bands and the regions of these bands were remarkably different from those of the donor and acceptor. The stoichiometry of the CT complex was found to be 1:1 by a straight-line method between donor and acceptor with maximum absorption bands. The novel CT complex has been characterized by FTIR, TGA-DTA, powder XRD, (1)H NMR and (13)C NMR spectroscopic techniques. The Benesi-Hildebrand equation has been used to determine the formation constant (K(CT)), molar extinction coefficient (ε(CT)), standard gibbs free energy (ΔG°) and other physical parameters of the CT complex. The formation constant recorded higher values and molar extinction coefficient recorded lower values in chloroform compared with methylene chloride, methanol and acetonitrile, confirming the strong interaction between the molecular orbital's of donor and acceptor in the ground state in less polar solvent. This CT complex has been studied by absorption spectra of donor 1,2-dimethylimidazole (DMI) and acceptor 2,4-dinitro-1-naphthol (DNN) by using the spectrophotometric technique in various solvents at room temperature.


Asunto(s)
Imidazoles/química , Modelos Químicos , Naftalenos/química , Solventes/química , Termodinámica
17.
Artículo en Inglés | MEDLINE | ID: mdl-23220522

RESUMEN

A charge transfer complex of o-phenylenediamine (OPD) as donor with 3,5-dinitrosalicylic acid (DNSH) as acceptor, was synthesized and characterized by FTIR, (1)H NMR, (13)C NMR, mass spectroscopy, elemental analysis and X-ray crystallography. The structural investigations exhibit that the cation and anion are joined together by strong N(+)H⋯O(-) type hydrogen bonds and stoichiometry of CT complex was found to be 1:1. The CT (charge transfer) complex shows remarkable interaction with Calf thymus DNA, and the CT complex was also screened for its microbial activity such as antimicrobial and antifungal activities. A molecular frame work through H-bonding interactions via n→π(*) transitions between neighboring moieties is found which is responsible for high melting point of resulting CT complex. This has been attributed to the formation of 1:1 CT complex.


Asunto(s)
ADN/metabolismo , Fenilendiaminas/química , Fenilendiaminas/farmacología , Salicilatos/química , Salicilatos/farmacología , Animales , Antiinfecciosos/química , Antiinfecciosos/farmacología , Bacterias/efectos de los fármacos , Infecciones Bacterianas/tratamiento farmacológico , Bovinos , Cristalografía por Rayos X , Hongos/efectos de los fármacos , Humanos , Espectroscopía de Resonancia Magnética , Modelos Moleculares , Micosis/tratamiento farmacológico , Espectroscopía Infrarroja por Transformada de Fourier
18.
J Photochem Photobiol B ; 103(1): 42-9, 2011 Apr 04.
Artículo en Inglés | MEDLINE | ID: mdl-21310626

RESUMEN

A proton-transfer (charge transfer) complex formed on the reaction between 2,6-diaminopyridine (donor) and picric acid (acceptor) was synthesized and characterized by FTIR, (1)H NMR, thermal and elemental analysis. The crystal structure determined by single-crystal X-ray diffraction indicates that cation and anion are joined together by strong N(+)-H- -O(-) type hydrogen bonds. The hydrogen-bonded charge transfer (HBCT) complex was screened for its pharmacology such as antimicrobial activity against various fungal and bacterial strains and Calf thymus DNA-binding. The results showed that HBCT complex (100µg/ml) exhibited good antibacterial antifungal activity as that of standard antibiotics Tetracycline and Nystatin. A molecular frame work through H-bonding interactions between neighboring moieties is found to be responsible for high melting point of resulting complex. This has been attributed to the formation of 1:1 HBCT complex.


Asunto(s)
Antiinfecciosos/metabolismo , Antiinfecciosos/farmacología , ADN/metabolismo , Picratos/química , Protones , Piridinas/química , Animales , Antiinfecciosos/síntesis química , Antiinfecciosos/química , Bacterias/efectos de los fármacos , Bovinos , Cristalografía por Rayos X , Transporte de Electrón , Hongos/efectos de los fármacos , Enlace de Hidrógeno , Modelos Moleculares , Conformación Molecular
19.
J Photochem Photobiol B ; 105(1): 6-13, 2011 Oct 05.
Artículo en Inglés | MEDLINE | ID: mdl-21767962

RESUMEN

A new charge transfer complex as a result of interaction between 1,10-phenanthroline (donor) with 2,4,6-trinitrophenol (picric acid), acceptor, was synthesized and characterized by FTIR, (1)H NMR, (13)C NMR, mass spectroscopy, single-crystal X-ray diffraction and elemental analysis. The single crystal structure indicates that the cation and anion are joined together by strong N(+)H⋯O(-) type hydrogen bonds. This has been attributed to the formation of 1:1 CT complex via hydrogen bonding interaction. The binding of CT complex with in vitro calf thymus DNA was investigated by the fluorescence spectroscopy. To determine the DNA binding ability of the compound, fluorescence intensity data were analyzed by the Stern-Volmer equation and remarkable DNA interaction with CT complex is found. The CT complex was also screened for its antimicrobial activity. The CT complex exhibited inhibitory results against E. coli and Pseudomonas arenginosa, and the marked enhancement in the potency as antifungal agent.


Asunto(s)
Antibacterianos/síntesis química , Antifúngicos/síntesis química , ADN/química , Fenantrolinas/química , Picratos/química , Antibacterianos/química , Antibacterianos/farmacología , Antifúngicos/química , Antifúngicos/farmacología , Bacterias/efectos de los fármacos , Cristalografía por Rayos X , ADN/metabolismo , Hongos/efectos de los fármacos , Enlace de Hidrógeno , Pruebas de Sensibilidad Microbiana , Conformación Molecular , Protones , Espectrometría de Fluorescencia , Espectroscopía Infrarroja por Transformada de Fourier
20.
Spectrochim Acta A Mol Biomol Spectrosc ; 77(2): 437-41, 2010 Oct 01.
Artículo en Inglés | MEDLINE | ID: mdl-20594905

RESUMEN

Newly proton or charge transfer complex [(OPDH)(+)(PA)(-)] was synthesized by the reaction of the donor, o-phenylenediamine (OPD) with acceptor, 2,4,6-trinitrophenol (PAH). The chemical reaction has occurred via strong hydrogen bonding followed by migration of proton from acceptor to donor. UV-vis, (1)H NMR and FTIR spectra, in addition to the thermal and elemental analysis were used to confirm the proposed occurrence of the chemical reaction and to investigate the newly synthesized solid CT complex. The stoichiometry of the CT complex was found to be 1:1. The formation constant and molar extinction coefficient of the CT complex were evaluated by the Benesi-Hildebrand equation.


Asunto(s)
Enlace de Hidrógeno , Fenilendiaminas/química , Picratos/química , Espectroscopía de Resonancia Magnética , Protones , Espectroscopía Infrarroja por Transformada de Fourier
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