Theoretical and experimental investigations on vibrational and structural properties of tolazamide

Karakaya, Mustafa; Sert, Yusuf; Kürekçi, Mehmet; Eskiyurt, Buse; Çırak, Çağrı

doi:10.1016/j.molstruc.2015.04.028

Cited by 8 publications

(4 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…We have also previously reported studies on the structural and vibrational analysis of similar anti-hyperglycemic biomolecules, gliclazide [14] and tolazamide. [15] Optimized structure, vibrational frequencies and related assignments of tolbutamide have been investigated in detail by density functional theory (B3LYP exchange-correlation energy functional) and Hartree-Fock (HF) methods using 6-311G++(d,p) and 6-31G(d) basis sets. Experimental Raman and Fourier transform infrared (FT-IR) spectra of the title compounds have been collected too.…”

Section: Introductionmentioning

confidence: 99%

Structural optimization and vibrational analysis of an antidiabetic drug: tolbutamide

Sert

Karakaya

Çırak

et al. 2015

Journal of Sulfur Chemistry

Self Cite

View full text Add to dashboard Cite

The purpose of this study is to investigate the vibrational spectrum of tolbutamide by ab initio techniques in combination with experimental studies. The Fourier transform infrared spectra (400-4000 cm −1 ) and Laser-Raman spectra (100-4000 cm −1 ) of tolbutamide have been obtained in the solid phase. Assignments have been found by the combination of the vibrational frequencies and the contribution of the potential energy distributions. Assignments have been compared with the theoretical and experimental results of similar structures as reported in the literature. Structural parameters such as bond lengths and angles, frequencies and infrared intensities and Raman activities of tolbutamide have been computed by density functional theory and Hartree-Fock methods using 6-311G++(d,p) and 6-31G(d) basis sets. The computed vibrational frequencies and optimized structural parameters are consistent with the corresponding experimental results. In addition, the images of tolbutamide frontier molecular orbitals (highest occupied and lowest unoccupied) and its energy gaps have been interpreted with the assistance of quantum chemical calculations. Highlights• Fourier transform infrared and Laser-Raman spectra of tolbutamide were recorded in solid phase.• Optimized geometry and vibrational frequencies of tolbutamide were calculated in combination with potential energy distribution analysis for the first time.• Frontier molecular orbital energies, structural stability and related molecular properties of tolbutamide were evaluated.

show abstract

Section: Introductionmentioning

confidence: 99%

Structural optimization and vibrational analysis of an antidiabetic drug: tolbutamide

Sert

Karakaya

Çırak

et al. 2015

Journal of Sulfur Chemistry

Self Cite

View full text Add to dashboard Cite

show abstract

“…e geometry and energy of these drugs were computed using the Beck-e3LYP/6-31G + (d, p) method. Karakaya et al [17] investigated the vibrational and structural properties of tolazamide molecule. Ozdemir and Gokce studied the glimepiride molecule as a sulfonylurea compound using FT-IR, Raman and NMR spectroscopy, and DFT theory [18].…”

Section: Introductionmentioning

confidence: 99%

FT-IR, Laser-Raman, UV-Vis, and NMR Spectroscopic Studies of Antidiabetic Molecule Nateglinide

Öge

2018

Journal of Spectroscopy

View full text Add to dashboard Cite

The quantum chemical calculations and spectroscopic and theoretical characterizations of nateglinide molecule, a derivative of meglitinide and an oral antidiabetic drug, were performed using FT-IR, Laser-Raman, and NMR chemical shift and UV-Vis analysis methods. The other parameters including geometric structures, optimized geometry, vibrational frequencies, dipole moments, infrared and Raman intensities, and HOMO and LUMO energies of nateglinide molecules were studied using the density functional theory. In addition, the 13C and 1H NMRs were calculated using Gaussian 09 program with the DFT/B3LYP method at the 6-31G + (d, p) basis set. TD-DFT calculations were performed to examine the electronic transitions including orbital energies, absorption wavelengths, oscillator strengths, and excitation energies in methanol. The research was performed to provide detailed spectroscopic information of antidiabetic nateglinide molecule’s monomer conformations.

show abstract

“…Electronic structure calculations which try to understand the characteristics of system by solving Schrödinger equation comprehend most of the theoretical calculations in physics and chemistry [6][7][8][9][10][11][12]. However, exact solution of Schrödinger equation is only possible for a limited number of problems like particle in a box, hydrogen atom and harmonic oscillator.…”

Section: Introductionmentioning

confidence: 99%

“…Over the years there has been significant improvements in computer technology which has boosted up theoretical calculations carried out in physics, chemistry and material science and engineering [1][2][3][4][5]. Electronic structure calculations which try to understand the characteristics of system by solving Schrödinger equation comprehend most of the theoretical calculations in physics and chemistry [6][7][8][9][10][11][12]. However, exact solution of Schrödinger equation is only possible for a limited number of problems like particle in a box, hydrogen atom and harmonic oscillator.…”

Section: Introductionmentioning

confidence: 99%

Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study

Akbudak¹

2017

SDÜ Fen Bil Enst Der

View full text Add to dashboard Cite

Binding energies of Ar2 and H2 dimers have been investigated using correlation consistent cc-pVXZ and aug-cc-pVXZ basis sets together with Coupled Cluster with Singles and Doubles with Perturbative Triples (CCSD(T)) method. Two point extrapolations to complete basis set limit has been applied to reduce basis set incompleteness (BSIE) error. Discrepancy of our theoretical binding energy values from current experimental binding energy values in literature both for Ar2 and H2 dimers observed to be less than 1kcal/mol. İkili ve üçlü pertürbatif çiftlenimli küme yöntemi Özet: Ar2 and H2 dimerlerinin bağlanma enerjileri korelasyon-uyumlu ccpVXZ ve aug-cc-pVXZ baz setleri kullanılarak ikili ve üçlü pertürbatif çiftlenimli küme yöntemi ile incelendi. Baz seti noksanlık hatalarını azaltmak için tam baz limitine iki noktalı ekstrapolasyon tekniği uygulandı. Elde edilen teorik bağlanma enerjilerinin literatürdeki mevcut deneysel bağlanma enerjilerinden farkının hem Ar2 hem de H2 dimerleri için 1kcal/mol'den daha az olduğu gözlendi. Bağlanma Enerjilerinin Doğru Tanımlanması için Uygun

show abstract

Theoretical and experimental investigations on vibrational and structural properties of tolazamide

Cited by 8 publications

References 41 publications

Structural optimization and vibrational analysis of an antidiabetic drug: tolbutamide

Structural optimization and vibrational analysis of an antidiabetic drug: tolbutamide

FT-IR, Laser-Raman, UV-Vis, and NMR Spectroscopic Studies of Antidiabetic Molecule Nateglinide

Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study

Contact Info

Product

Resources

About