M
Mehmet Karabacak
Researcher at Celal Bayar University
Publications - 111
Citations - 4220
Mehmet Karabacak is an academic researcher from Celal Bayar University. The author has contributed to research in topics: Density functional theory & HOMO/LUMO. The author has an hindex of 40, co-authored 111 publications receiving 3515 citations. Previous affiliations of Mehmet Karabacak include Afyon Kocatepe University.
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Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of l-histidinium bromide monohydrate: A density functional theory
TL;DR: The natural bond orbital (NBO) analysis confirms the occurrence of strong intra and intermolecular N-H⋯O hydrogen bonding.
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Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: A combined experimental and theoretical analysis
TL;DR: The linear polarizabilities and first hyperpolarizabilities of the studied molecule indicate that the title compound can be used as a good nonlinear optical material.
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Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations
TL;DR: The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule and the calculation results were applied to simulate infrared and Raman spectra of the title compound which show good agreement with observed spectra.
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FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid
TL;DR: In this paper, the molecular conformation, vibrational and electronic analysis of 2-aminoterephthalic acid are presented for the ground state using FT-IR experimental technique and density functional theory (DFT) employing B3LYP exchange correlation functional with the 6-311++G(d,p) basis set.
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FT-IR, FT-Raman, NMR and UV–vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid
TL;DR: The solid phase FTIR and FT-Raman spectra of 4-butyl benzoic acid have been recorded and the structure of the molecule was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-311++G(d,p) as basis set.