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Calculations of Electronic Structure and Nonlinear Optical Parameters of 4-Methoxybenzaldehyde-N-Methyl-4-Stilbazolium Tosylate*

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dc.contributor.authors Tamer, O; Avci, D; Atalay, Y
dc.date.accessioned 2020-01-20T08:02:10Z
dc.date.available 2020-01-20T08:02:10Z
dc.date.issued 2014
dc.identifier.citation Tamer, O; Avci, D; Atalay, Y (2014). Calculations of Electronic Structure and Nonlinear Optical Parameters of 4-Methoxybenzaldehyde-N-Methyl-4-Stilbazolium Tosylate*. JOURNAL OF APPLIED SPECTROSCOPY, 80, 982-971
dc.identifier.issn 0021-9037
dc.identifier.uri https://hdl.handle.net/20.500.12619/32115
dc.identifier.uri https://doi.org/10.1007/s10812-014-9875-z
dc.description.abstract The optimized molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shifts of 4 -methoxybenzaldehyde-N-methyl-4-stilbazolium tosylate (MBST) were calculated using density functional theory (DFT/B3LYP) and the Hartree-Fock (HF) method with the 6-311++G(d,p) basis set. Nonlinear optical (NLO) parameters [mean polarizability (<alpha >), the anisotropy of the polarizability (Delta alpha), and the mean firstorder hyperpolarizability (<beta >)] of the title compound were investigated theoretically. Highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies of the MBST compound were calculated with the same methods and basis set. Molecular hardness (eta) and electronegativity (chi) were obtained by using the HOMO and LUMO molecular orbital energies. Electronic transitions of the compound were calculated with the time-dependent DFT/B3LYP (TD-DFT/B3LYP) and HF methods. Mulliken, atomic polar tensor (APT), and natural bond orbital (NBO) charges were calculated and compared with each other.
dc.language English
dc.publisher SPRINGER
dc.subject 4-methoxybenzaldehyde-N-methyl-4-stilbazolium tosylate; spectroscopic and structural properties; natural bond orbital analysis; nonlinear optical parameters; Hartree-Fock and density functional theory calculations
dc.title Calculations of Electronic Structure and Nonlinear Optical Parameters of 4-Methoxybenzaldehyde-N-Methyl-4-Stilbazolium Tosylate*
dc.type Article
dc.identifier.volume 80
dc.identifier.startpage 971
dc.identifier.endpage 982
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 JOURNAL OF APPLIED SPECTROSCOPY
dc.identifier.wos WOS:000330996300028
dc.identifier.doi 10.1007/s10812-014-9875-z
dc.identifier.eissn 1573-8647
dc.contributor.author Tamer, Ömer
dc.contributor.author Avcı, Davut
dc.contributor.author Atalay, Yusuf


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