UV-Viselectronic spectra of the neutral xylene isomers were calculated by using the TD-DFT methodwith cam-B3LYP functional and 6-311++G(2d,2p) basis set.
📌 3 Maddede Bu Makale
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Amaç & Hipotez:In this work, we have investigated the xylene isomers in concepts of vertical and adiabaticionization energy parameters and molecular orbital (HOMO-1, HOMO/SOMO, LUMO,LUMO+1) energies of the neutrals and singly charged cation radicals.
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Temel Bulgular & Veri:As a first step of thecalculations, conformational analysis has been performed for all isomers using the semi-empiricalmethod with PM3 core type Hamiltonian.
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Sonuç & Katkı:UV-Viselectronic spectra of the neutral xylene isomers were calculated by using the TD-DFT methodwith cam-B3LYP functional and 6-311++G(2d,2p) basis set.
🔬Tür:Modelleme & Sayısal Simülasyon
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Alan Parametreleri
Abstract
In this work, we have investigated the xylene isomers in concepts of vertical and adiabaticionization energy parameters and molecular orbital (HOMO-1, HOMO/SOMO, LUMO,LUMO+1) energies of the neutrals and singly charged cation radicals. As a first step of thecalculations, conformational analysis has been performed for all isomers using the semi-empiricalmethod with PM3 core type Hamiltonian. Geometry optimization and frequency calculationswere performed by using Density Functional Theory (DFT) with Becke, three-parameter, LeeYang-Parr(B3LYP) exchange-correlation functional and 6-311++G(d,p) basis sets. UV-Viselectronic spectra of the neutral xylene isomers were calculated by using the TD-DFT methodwith cam-B3LYP functional and 6-311++G(2d,2p) basis set.
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Bu Makaleye Atıf Yap
KILIÇ, H. Ş., GÜNDOĞDU, Y., KEPÇEOĞLU, A., DERELİ, Ö. (2022). Molecular Structure and TD-DFT Study of the Xylene Isomers. Gazi University Journal of Science, Cilt: 32 - Sayı: 1, 300–308. https://ajindex.com/articles/521360
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