title: Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: gliclazide.
abstract: In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found.
authors: Department of Energy Systems, Faculty of Engineering & Architecture, Sinop University, Sinop 57000, Turkey. Electronic address: mkarakayafizik@hotmail.com.
authors: Mustafa
authors: M
authors: Karakaya
authors: Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.
authors: Mehmet
authors: M
authors: Kürekçi
authors: Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.
authors: Buse
authors: B
authors: Eskiyurt
authors: Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey; Sorgun Vocational School, Bozok University, Yozgat 66100, Turkey.
authors: Yusuf
authors: Y
authors: Sert
authors: Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.
authors: Çağrı
authors: Ç
authors: Çırak
mesh_terms: D004583:Electrons; D005907:Gliclazide / Q000737:chemistry*; D007004:Hypoglycemic Agents / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D007004:Hypoglycemic Agents; D005907:Gliclazide
keywords: Density functional theory; FT-IR spectra; Gliclazide; Hartree–Fock; Laser-Raman spectra