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1.
Br J Surg ; 106(4): 367-374, 2019 03.
Article in English | MEDLINE | ID: mdl-30706453

ABSTRACT

BACKGROUND: The effect of sarcopenia based on the total psoas muscle area (TPMA) on CT is inconclusive in patients undergoing abdominal aortic aneurysm (AAA) intervention. The aim of this prospective cohort study was to evaluate morphometric sarcopenia as a method of risk stratification in patients undergoing elective AAA intervention. METHODS: TPMA was measured on preintervention CT images of patients undergoing elective endovascular aneurysm repair (EVAR) or open aneurysm repair. Mortality was assessed in relation to preintervention TPMA using Cox regression analysis, with calculation of hazard ratios at 30 days, 1 year and 4 years. Postintervention morbidity was evaluated in terms of postintervention care, duration of hospital stay and 30-day readmission. Changes in TPMA on surveillance EVAR imaging were also evaluated. RESULTS: In total, 382 patient images acquired between March 2008 and December 2016 were analysed. There were no significant intraobserver and interobserver differences in measurements of TPMA. Preintervention TPMA failed to predict morbidity and mortality at all time points. The mean(s.d.) interval between preintervention and surveillance imaging was 361·3(111·2) days. A significant reduction in TPMA was observed in men on surveillance imaging after EVAR (mean reduction 0·63(1·43) cm2 per m2 ; P < 0·001). However, this was not associated with mortality (adjusted hazard ratio 1·00, 95 per cent c.i. 0·99 to 1·01; P = 0·935). CONCLUSION: TPMA is not a suitable risk stratification tool for patients undergoing effective intervention for AAA.


Subject(s)
Aortic Aneurysm, Abdominal/surgery , Computed Tomography Angiography/methods , Elective Surgical Procedures/methods , Endovascular Procedures/methods , Psoas Muscles/diagnostic imaging , Sarcopenia/diagnostic imaging , Aged , Aortic Aneurysm, Abdominal/diagnostic imaging , Aortic Aneurysm, Abdominal/mortality , Cohort Studies , Elective Surgical Procedures/mortality , Endovascular Procedures/mortality , Female , Hospital Mortality/trends , Humans , Kaplan-Meier Estimate , Male , Middle Aged , Predictive Value of Tests , Prognosis , Proportional Hazards Models , Prospective Studies , Regression Analysis , Survival Analysis , Treatment Outcome
2.
Clin Radiol ; 72(9): 795.e7-795.e12, 2017 Sep.
Article in English | MEDLINE | ID: mdl-28527528

ABSTRACT

AIM: To investigate awareness, knowledge, and interests in interventional radiology (IR) among final year students. MATERIALS AND METHODS: Three hundred and fifty-nine anonymous questionnaires were distributed to final year medical students at two medical institutions in England. A total of 220 students (61%) responded. RESULTS: In the present study, 167 students (75.9%) correctly identified that interventional radiologists perform angioplasty and stenting of arteries. One hundred and twenty students (54.5%) thought cardiac procedures are done by IR. Sixty-nine students (31.4%) knew IR procedures included treatment of tumours. Some of them were aware of other minor IR procedures such as insertion of drainage tubes (57.7%) and central lines (69.1%). The majority of students felt that their knowledge of IR compared to other specialities was poor (55.5%). Most students (81.4%) had not received any formal teaching on IR during medical school. Lack of interest and knowledge were commonly cited as deterrents by students who were against (47.7%) or unsure (37.3%) about pursuing a career in radiology. Nonetheless, 70% of students expressed that they wanted more exposure during medical school. CONCLUSION: Students express a lack of knowledge and insufficient exposure to IR on the undergraduate curriculum. This has a direct impact on the specialty's chances of being considered as a career path. Implementing teaching in the undergraduate curriculum and increasing early student exposure to IR will encourage the speciality's growth.


Subject(s)
Career Choice , Radiology, Interventional , Students, Medical/psychology , Adult , Curriculum , Education, Medical, Undergraduate , England , Female , Humans , Male , Surveys and Questionnaires
3.
Br J Surg ; 106(7): 951-952, 2019 06.
Article in English | MEDLINE | ID: mdl-31162651
4.
J Chem Phys ; 140(10): 104512, 2014 Mar 14.
Article in English | MEDLINE | ID: mdl-24628187

ABSTRACT

The glass-forming liquid triphenyl phosphite (TPP) has recently attracted much attention due to the possible existence of a polyamorphism, i.e., the existence of two or more amorphous phases. In the present work we provide experimental evidence of the existence of a polymorphism in TPP. In addition to the already known conventional crystalline phase, which melts at 299.1 K, it has been found that TPP can crystallize in another polymorphic phase. The new polymorph can be obtained from the liquid phase due to direct cooling from the room temperature up to 245 K where it is held for 15 min and then heated up to 270 K. At 270 K crystallization of the new polymorph occurs, which melts at 291.6 K.

5.
Spectrochim Acta A Mol Biomol Spectrosc ; 326: 125252, 2024 Oct 06.
Article in English | MEDLINE | ID: mdl-39388938

ABSTRACT

We have investigated polymorphism in p-cresol using the FT-IR spectroscopy and differential scanning calorimetry. The present results show that in addition to the well-known two crystalline phases of p-cresol, which melts at 307.6 and 309.2 K, we discovered the existence of a new crystalline phase, which melts at 302.9 K. For the first time we have received the FT-IR spectra of three polymorphs and their temperature dependencies in the region 300-12 K. Comparison between the FT-IR spectra of three polymorphs shows that they are completely different.

6.
Ann R Coll Surg Engl ; 102(5): 383-390, 2020 May.
Article in English | MEDLINE | ID: mdl-32233869

ABSTRACT

INTRODUCTION: Cardiopulmonary exercise testing (CPET) and transthoracic echocardiography (TTE) are common preparative investigations prior to elective endovascular aneurysm repair (EVAR). Whether these investigations can predict survival following EVAR and contribute to shared decision making is unknown. METHODS: Patients who underwent EVAR at a tertiary centre between June 2007 and December 2014 were identified from the National Vascular Registry. Variables obtained from preoperative investigations were assessed for their association with survival at three years. Regression analysis was used to determine variables that independently predicted survival at three years. RESULTS: A total of 199 patients underwent EVAR during the study period. Of these, 120 had preoperative CPET and 123 had TTE. Lower forced expiratory ventilation (FEV1), ratio of FEV1 to forced vital capacity, work at peak oxygen consumption and higher ventilatory equivalent for carbon dioxide were associated with increased mortality. Variables obtained from TTE were not associated with survival at three years although there was a low incidence of left ventricular systolic dysfunction and significant valvular disease in this cohort. CONCLUSIONS: CPET might be a useful adjunct to assist in shared decision making in patients undergoing elective EVAR and may influence anaesthetic technique. TTE does not appear to be able to discriminate between high and low risk individuals. However, a low rate of significant ventricular dysfunction and valvular disease in patients undergoing elective EVAR may account for these findings.


Subject(s)
Aortic Aneurysm, Abdominal/surgery , Exercise Test , Postoperative Complications/prevention & control , Preoperative Care/methods , Aged , Aged, 80 and over , Aortic Aneurysm, Abdominal/mortality , Echocardiography , Elective Surgical Procedures/adverse effects , Endovascular Procedures/adverse effects , Female , Follow-Up Studies , Humans , Male , Postoperative Complications/epidemiology , Postoperative Complications/etiology , Practice Guidelines as Topic , Predictive Value of Tests , Preoperative Care/standards , Registries/statistics & numerical data , Risk Assessment/methods , Risk Assessment/standards , Risk Factors , Survival Analysis , Time Factors , Treatment Outcome
7.
Biomed Pharmacother ; 111: 1147-1155, 2019 Mar.
Article in English | MEDLINE | ID: mdl-30841428

ABSTRACT

This article describes the work on synthesis, surface functionalization and characterization of hollow gold nanoshells (HGNs), and their application in a photothermal tumor therapy. The studied gold nanoshells were synthesized using a method based on a reduction of HAuCl4 onto silver nanoparticle templates. A selected aptamer - AS1411 - selective towards nucleolin, with a terminal thiol group was conjugated to HGNs. Surface functionalization of synthesized nanoparticles was necessary to gain the affinity to tumor cells, thus allowing the selective delivery of the modified nanoparticles to target cells. As expected, an increased selectivity of nanoconjugates towards tumor cells (A375) in a comparison to normal ones (HaCaT) was observed (2.67 times). In the framework of our studies the biological activity of the obtained nanoconjugates was evaluated using MTT assay. For this aim, both normal and tumor cell cultures respresenting skin tissue were exposed to gold nanoparticles solutions. It was found, that HGN-AS1411 conjugates cause less than 10% loss in a cell viability in the case of both cell lines at the highest tested concentration. The potential of the developed nanoconjugates as agents in PTT of skin cancer was investigated in a subsequent stage of our research. It was found, that A375 cell viability amounted to less than 40% for 75µM of nanoconjugates (expressed as a concentration of Au atoms) as a result of the laser irradiation of this cell culture after desired accumulation of the tested nanoconjugates inside A375 cells.


Subject(s)
Gold/chemistry , Metal Nanoparticles/chemistry , Nanoshells/chemistry , Cell Line , Cell Line, Tumor , Cell Survival/drug effects , Humans , Metal Nanoparticles/administration & dosage , Nanoshells/administration & dosage , Phototherapy/methods , Silver/chemistry , Skin Neoplasms/drug therapy , Theranostic Nanomedicine/methods
8.
Spectrochim Acta A Mol Biomol Spectrosc ; 69(4): 1223-34, 2008 Apr.
Article in English | MEDLINE | ID: mdl-17890145

ABSTRACT

The density functional theory (DFT) methods were used for theoretical studies of three compounds. The guanidine molecule is a main structural unit in these complexes, while the studied acids have similar chemical character. The family of simple guanidinium compounds is intensively investigated as potential materials with ferroic phase transitions. Among studied "guanidinium" complexes, those with crystal structure without macroscopic center of inversion, exhibit NLO properties. For three compounds: CN(3)H(5)CH(3)COOH, CN(3)H(5)CCl(3)COOH and CN(3)H(5)CF(3)COOH the detailed theoretical calculations were performed. For each complex the equilibrium geometry was obtained. The calculated geometrical parameters (bond lengths and angles) of all investigated complexes are compared. The theoretical vibrational frequencies and potential energy distribution (PED) of three "guanidinium" compounds were calculated by B3LYP method. On the basis of PED calculations the detailed assignments of bands for new chemical complexes are presented. The real crystals were obtained in the case of CN(3)H(5)CH(3)COOH compound, only. The theoretical results can be used in future, when the synthesis of trichloroacetic and trifluoroacetic analogues of CN(3)H(5)CH(3)COOH will be done.


Subject(s)
Guanidine/chemistry , Models, Chemical , Trichloroacetic Acid/chemistry , Trifluoroacetic Acid/chemistry , Vibration , Molecular Conformation , Spectrophotometry, Infrared
9.
Spectrochim Acta A Mol Biomol Spectrosc ; 204: 717-725, 2018 Nov 05.
Article in English | MEDLINE | ID: mdl-29986318

ABSTRACT

The theoretical and experimental vibrational studies for poly thiourea silver nitrate (2:1) complex using DFT method are performed on the basis of experimental data. During the geometry optimization process one equilibrium structure was found. The Mulliken charges, harmonic vibrational frequencies, Infrared and Raman intensities were calculated on the basis of quantum chemical density functional calculations using firefly (PC GAMESS) Version 7.1G. The clear - cut assignments of observed bands are performed on the basis of potential energy distribution (PED) analysis. Highest Occupied Molecular Orbital (HOMO) and the Lowest Occupied Molecular Orbital (LUMO) are obtained and graphically illustrated with minimum energy. The energy difference between HOMO and LUMO is analyzed. The other molecular properties like molecular electrostatic potential, Mulliken charges and thermodynamic properties of the title compound have also been calculated.

10.
Oxf Med Case Reports ; 2018(12): omy102, 2018 Dec.
Article in English | MEDLINE | ID: mdl-30487988

ABSTRACT

Subclavian artery stenosis (SAS) resulting in coronary subclavian steal syndrome (CSSS) is a common but under recognized pathology following coronary artery bypass surgery (CABG). Patients with SAS may be asymptomatic due to the sub-clinical diversion of blood flow from the myocardium and retrograde blood flow during catheter angiography in the left internal mammary artery (LIMA) may be the first suggestion of CSSS. The management of SAS, causing CSSS, may rarely require acute assessment and intervention. However, full anatomical assessment of the stenosis morphology may be limited on fluoroscopy. Correction of SAS may be essential to achieve effective reperfusion therapy.

11.
Spectrochim Acta A Mol Biomol Spectrosc ; 65(5): 1069-86, 2006 Dec.
Article in English | MEDLINE | ID: mdl-16716645

ABSTRACT

For diguanidinium arsenate monohydrate and diguanidinium phosphate monohydrate the energies were minimized and the theoretical vibrational frequencies and potential energy distribution (PED) were calculated by density functional method. The 6-31++G(d,p) basis set was used. The assignment of the bands has been made on the basis of the calculated PED. For calculated equilibrium geometries two methods for determination of direction of transition dipole moments (TDM) were used. The oriented gas model was used for calculation of "static" TDM and from the other side the "dynamic" approximation of TDM by analysis of changes in internal coordination during characteristic vibrations was performed. The restricted Hartree-Fock (RHF) methods were used for calculation of the hyperpolarizability for both investigated molecules. The theoretical results are compared with experimental value of beta.


Subject(s)
Arsenates/chemistry , Guanidine/chemistry , Carbon/chemistry , Hydrogen/chemistry , Hydrogen Bonding , Models, Molecular , Molecular Conformation , Nitrogen/chemistry , Phosphates/chemistry , Spectrum Analysis , Vibration , Water/chemistry
12.
Spectrochim Acta A Mol Biomol Spectrosc ; 64(1): 73-86, 2006 May 01.
Article in English | MEDLINE | ID: mdl-16386455

ABSTRACT

Detailed vibrational studies (FTIR and Raman on powder samples, polarized FTIR microscope on a small single crystal, polarized FTIR using Bruker reflection unit on a single crystal and polarized Raman) have been carried out. Vibrational spectra are discussed in relation to the crystal structure published previously. In this crystal a network of hydrogen bonds link water molecules, guanidinium cations and hydrogenphosphate ions. The 13 different hydrogen bonds in G2HP crystal structure are detected. On the basis of detailed vibrational studies the detailed assignment of observed bands was made. Calorimetric (DSC) studies have been performed, but no phase transition was found in the temperature range 100-350 K.


Subject(s)
Guanidines/chemistry , Thiadiazoles/chemistry , Thiones/chemistry , Cations/chemistry , Crystallography , Hydrogen Bonding , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , Water/chemistry
13.
Article in English | MEDLINE | ID: mdl-16458584

ABSTRACT

Polarised IR-microscope spectra of C(NH(2))(3)*HSO(4) small single crystal samples were measured at room temperature. The spectra are discussed on the basis of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the Ocdots, three dots, centeredO distance of 2.603A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polariser angle are described. Detailed assignments for bands derived from stretching and bending modes of sulphate anions and guanidinium cations were performed. The observed intensities of these bands in polarised infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.


Subject(s)
Guanidine/chemistry , Microscopy/methods , Spectrophotometry, Infrared/methods , Spectroscopy, Fourier Transform Infrared/methods , Sulfates/chemistry , Anions/chemistry , Cations , Crystallization , Hydrogen/chemistry , Hydrogen Bonding , Light , Models, Molecular
14.
Spectrochim Acta A Mol Biomol Spectrosc ; 63(3): 646-68, 2006 Mar 01.
Article in English | MEDLINE | ID: mdl-16406839

ABSTRACT

Polarized IR and Raman spectra of single crystal were measured at room and at low temperature. The polarized IR spectra were measured by transmission and specular reflection method. The IR-microscope was used for vibrational measurement of small monocrystals. Assignment of the bands is proposed on the basis of oriented gas model approximation. The polarized vibrational spectra are discussed in relation to the crystal structure and possible proton conductivity and phase transition.


Subject(s)
Selenium Compounds/chemistry , Spectrophotometry, Infrared/methods , Spectrum Analysis, Raman/methods , Calorimetry, Differential Scanning/methods , Cesium/chemistry , Crystallization , Crystallography, X-Ray , Hydrogen Bonding , Models, Molecular , Molecular Conformation , Selenic Acid , Spectroscopy, Fourier Transform Infrared , Temperature , Water/chemistry
15.
Spectrochim Acta A Mol Biomol Spectrosc ; 64(1): 6-23, 2006 May 01.
Article in English | MEDLINE | ID: mdl-16384740

ABSTRACT

The room temperature X-ray studies of L-lysine x tartaric acid complex are not unambiguous. The disorder of three atoms of carbon in L-lysine molecule is observed. These X-ray studies are ambiguous. The theoretical geometry study performed by DFT methods explain the most doubts which are connected with crystallographic measurements. The theoretical vibrational frequencies and potential energy distribution (PED) of L-lysine x tartaric acid were calculated by B3LYP method. The calculated frequencies were compared with experimental measured IR spectra. The complete assignment of the bands has been made on the basis of the calculated PED. The restricted Hartee-Fock (RHF) methods were used for calculation of the hyperpolarizability for investigated compound. The theoretical results are compared with experimental value of beta.


Subject(s)
Lysine/chemistry , Tartrates/chemistry , Carbon/chemistry , Crystallography, X-Ray , Hydrogen/chemistry , Hydrogen Bonding , Molecular Conformation , Nitrogen/chemistry , Optics and Photonics , Oxygen/chemistry , Spectroscopy, Fourier Transform Infrared
16.
Clin Cancer Res ; 6(8): 3088-94, 2000 Aug.
Article in English | MEDLINE | ID: mdl-10955788

ABSTRACT

SR233377 is a novel thioxanthenone analogue that demonstrated solid tumor selectivity in vitro with activity confirmed in vivo against several murine tumors including those of colon, pancreas, and mammary origin. Its primary preclinical dose-limiting toxicities included myelosuppression and neurological toxicity. The neurological toxicity was acute and could be ameliorated in mice when the drug was administered as a 1-h infusion instead of rapid i.v. injection. As a result of its preclinical efficacy profile, SR233377 entered Phase I clinical investigation. The compound was administered i.v. over 2 h on day 1 repeated every 28 days. The starting dose was 33 mg/m2 (one-tenth the mouse LD10). Escalations continued to 445 mg/m2 (six escalations), where dose-limiting toxicity was observed. At this dose, acute ventricular arrhythmias, including one patient with torsades de pointes and transient cardiac arrest, occurred. Because this toxicity might have been related to the plasma peak, the protocol was amended to a 24-h infusion beginning at 225 mg/m2. With this dose, prolongation of the corrected QT interval (QTc) over the pretreatment levels resulted. Because prolonged QTc is a known forerunner to acute ventricular arrhythmias, clinical development of SR233377 was stopped. However, preclinical antitumor and toxicity studies with analogues are underway with hopes of identifying a new clinical candidate with similar antitumor effects that is devoid of cardiac toxic effects.


Subject(s)
Antineoplastic Agents/pharmacokinetics , Neoplasms/metabolism , Sulfonamides/pharmacokinetics , Thioxanthenes/pharmacokinetics , Adult , Aged , Aged, 80 and over , Antineoplastic Agents/adverse effects , Antineoplastic Agents/therapeutic use , Dose-Response Relationship, Drug , Drug Administration Schedule , Female , Heart Diseases/chemically induced , Humans , Infusions, Intravenous , Male , Middle Aged , Neoplasms/drug therapy , Sulfonamides/adverse effects , Sulfonamides/therapeutic use , Thioxanthenes/adverse effects , Thioxanthenes/therapeutic use
17.
Spectrochim Acta A Mol Biomol Spectrosc ; 61(13-14): 2953-65, 2005 Oct.
Article in English | MEDLINE | ID: mdl-16165037

ABSTRACT

The polarized IR-microscope spectra of C(NH2)3.HSeO4 small single crystal samples were measured at room temperature. The spectra are discussed with the framework of oriented gas model approximation and group theory. The stretching nuOH vibration of the hydrogen bond with the O...O distance of 2.616 A gives characteristic broad AB-type absorption in the IR spectra. The changes of intensity of the AB bands in function of polarizer angle are described. Detailed assignment for bands derived from stretching and bending modes of selenate anions and guanidinium cations were performed. The observed intensities of these bands in polarized infrared spectra were correlated with theoretical calculation of directional cosines of selected transition dipole moments for investigated crystal. The vibrational studies seem to be helpful in understanding of physical and chemical properties of described compound and also in design of new complexes with exactly defined behaviors.


Subject(s)
Guanidine/chemistry , Organoselenium Compounds/chemistry , Crystallization , Hydrogen Bonding , Microscopy , Molecular Conformation , Spectrophotometry, Infrared , Vibration , Water/chemistry
18.
Spectrochim Acta A Mol Biomol Spectrosc ; 61(13-14): 2809-21, 2005 Oct.
Article in English | MEDLINE | ID: mdl-16165018

ABSTRACT

The crystal structure of diguanidinium hydrogenarsenate monohydrate has been found to belong to the P42(1)/c space group of the tetragonal system, with Z = 8, a = 17.114(2) A, c = 7.3500(10) A. In this complex, a network of hydrogen bonds links water molecules and hydrogenarsenate ions. The hydrogenarsenate ions form hydrogen-bonded chains along the crystallographic c-axis. Detailed vibrational studies have been carried out (FTIR and FT-Raman on powder samples, polarized FTIR microscope on a small single crystal at room temperature). The vibrational spectra are discussed in relation to the crystal structure. Calorimetric (DSC) studies have been performed, but no phase transition was found in the temperature range 100-350 K.


Subject(s)
Arsenates/chemistry , Deuterium/chemistry , Guanidine/chemistry , Calorimetry, Differential Scanning , Crystallography, X-Ray , Hydrogen Bonding , Ions/chemistry , Molecular Conformation , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , Vibration
19.
Spectrochim Acta A Mol Biomol Spectrosc ; 61(11-12): 2775-87, 2005 Sep.
Article in English | MEDLINE | ID: mdl-16043078

ABSTRACT

The first X-ray and vibrational spectroscopic analysis of a new molecular complex between guanidinium and selenic acid is reported. The crystal of guanidinium hydrogenselenate at room temperature belongs to P2(1)/n space group of the monoclinic system with Z=4, a=8.330A, b=5.109A, c=14.855A and beta=92.65 degrees . Room temperature powder infrared and Raman spectra for the titled complex (1:1) were measured. The observed IR and Raman spectra are in accordance with this crystallographic structure. The differential scanning calorimetric (DSC) experiment on powder samples indicates on continuous phase transition at ca. 160K. To explain in detail the behavior of the crystal during the phase transition the infrared and Raman powder spectra in low temperature range (10-300K) were measured. The temperature dependencies of bands position and intensities for obtained spectra are analysed.


Subject(s)
Guanidine/chemistry , Selenium Compounds/chemistry , Selenium/chemistry , Temperature , Calorimetry, Differential Scanning , Crystallography, X-Ray , Hydrogen/chemistry , Hydrogen Bonding , Models, Molecular , Molecular Conformation , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , Thermodynamics , Vibration
20.
Spectrochim Acta A Mol Biomol Spectrosc ; 62(4-5): 773-89, 2005 Dec.
Article in English | MEDLINE | ID: mdl-16303626

ABSTRACT

The X-ray and vibrational spectroscopic analysis of para-nitraminopyridine N-oxide are reported. The crystals of investigated compound belong to P2(1) of the monoclinic system, Z=4, a=3.735 A, b=11.767 A, c=14.679 A and beta=93.27 degrees . Room temperature powder infrared and Raman spectra of the title compound and its deuterated analogue were measured. The molecular structure of p-nitraminopyridine N-oxide has been calculated with the aid of density functional (B3LYP) method with the extended 6-311++G(d,p) basis set. The calculated geometrical parameters of investigated molecule in gas phase were compared with experimental X-ray data. The harmonic frequencies, potential energy distribution (PED) and IR intensities of p-nitroaminopyridine N-oxide and its deuterated analogue were calculated with B3LYP method. The assignment of the experimental spectra has been made on the basis of the calculated PED. The time depend Hartree-Fock (TDHF) method was used for calculations of hyperpolarizability beta coefficient.


Subject(s)
Aminopyridines/chemistry , Vibration , Anisotropy , Crystallization , Deuterium/analysis , Hydrogen Bonding , Models, Chemical , Spectroscopy, Fourier Transform Infrared , Spectrum Analysis, Raman , Temperature
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