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Theoretical analysis on structural, spectroscopic, and electronic properties of some 2-aminobenzimidazole complexes by using PBE1PBE, B3LYP, and HF methods

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dc.contributor.authors Tamer, O; Gozuacik, F; Avci, D; Atalay, Y;
dc.date.accessioned 2020-01-20T08:02:13Z
dc.date.available 2020-01-20T08:02:13Z
dc.date.issued 2014
dc.identifier.citation Tamer, O; Gozuacik, F; Avci, D; Atalay, Y; (2014). Theoretical analysis on structural, spectroscopic, and electronic properties of some 2-aminobenzimidazole complexes by using PBE1PBE, B3LYP, and HF methods. OPTICS AND SPECTROSCOPY, 116, 32-12
dc.identifier.issn 0030-400X
dc.identifier.uri https://hdl.handle.net/20.500.12619/32140
dc.identifier.uri https://doi.org/10.1134/S0030400X14010147
dc.description.abstract The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values of ABZ-TNB [ABZ-TNB: 2-aminobenzimidazole-trinitrobenzene] and ABZ-PA [ABZ-PA: 2-aminobenzimidazole-picric acid] in the ground state were calculated by using density functionals (B3LYP and PBE1PBE) and Hartree-Fock (HF) methods with the 6-31 ++ G(d,p) basis set. Furthermore, the electronic spectrum of title complexes was calculated with the time dependent DFT levels (TD-PBE1PBE and TD-B3LYP) and HF (TD-HF) method starting from the ground state geometry optimized in the gas phase. A detailed assignment of vibrational spectra was made on the basis of the calculated potential energy distribution (PED). Total static dipole moment (mu), the mean polarizability (aOE (c) I +/- aOE(a)), the anisotropy of the polarizability (Delta alpha), the mean first-order hyperpolarizability (aOE (c) I(2)aOE(a)), highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, chemical hardness (eta) and electronegativity (chi) of ABZ-TNB and ABZ-PA complexes were also investigated with quantum chemical calculations. Additionally, data obtained from quantum chemical calculations were compared with the experimental ones.
dc.language English
dc.publisher PLEIADES PUBLISHING INC
dc.title Theoretical analysis on structural, spectroscopic, and electronic properties of some 2-aminobenzimidazole complexes by using PBE1PBE, B3LYP, and HF methods
dc.type Article
dc.identifier.volume 116
dc.identifier.startpage 12
dc.identifier.endpage 32
dc.contributor.department Sakarya Üniversitesi/Fen-Edebiyat Fakültesi/Fizik Bölümü
dc.contributor.saüauthor Tamer, Ömer
dc.contributor.saüauthor Avcı, Davut
dc.contributor.saüauthor Atalay, Yusuf
dc.relation.journal OPTICS AND SPECTROSCOPY
dc.identifier.wos WOS:000331085200003
dc.identifier.doi 10.1134/S0030400X14010147
dc.identifier.eissn 1562-6911
dc.contributor.author Tamer, Ömer
dc.contributor.author Fatih Gozuacik
dc.contributor.author Avcı, Davut
dc.contributor.author Atalay, Yusuf


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