Structural Parameters, NLO, HOMO, LUMO, MEP, Chemical Reactivity Descriptors, Mulliken-NPA, Thermodynamic Functions, Hirshfeld Surface Analysis and Molecular Docking of 1,3-Bis(4-methylphenyl)triazine

Yoğurtçu, Hilal Nur; ERSANLI, CEM CÜNEYT

doi:10.47897/bilmes.1697802

Structural Parameters, NLO, HOMO, LUMO, MEP, Chemical Reactivity Descriptors, Mulliken-NPA, Thermodynamic Functions, Hirshfeld Surface Analysis and Molecular Docking of 1,3-Bis(4-methylphenyl)triazine

Yazarlar (2)

Hilal Nur Yoğurtçu

Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye

Makale Türü	Özgün Makale (Diğer hakemli uluslarası dergilerde yayınlanan tam makale)
Dergi Adı	International Scientific and Vocational Studies Journal
Dergi ISSN	2618-5938
Dergi Tarandığı Indeksler	Index Copernicus
Makale Dili	İngilizce	Basım Tarihi	06-2025
Cilt / Sayı / Sayfa	9 / 1 / 130–144	DOI	10.47897/bilmes.1697802
Makale Linki	https://doi.org/10.47897/bilmes.1697802
UAK Araştırma Alanları	Yoğun Madde Fiziği

Özet

In the current study, the molecular geometry, electronic characteristics, nonlinear optical (NLO) properties, and potential biological activity of 1,3-bis(4-methylphenyl)triazene (I) were investigated by a combination of experimental crystallographic data and density functional theory (DFT) calculations at the B3LYP/6-311++G(d,p) level. The optimiz...

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Structural Parameters, NLO, HOMO, LUMO, MEP, Chemical Reactivity Descriptors, Mulliken-NPA, Thermodynamic Functions, Hirshfeld Surface Analysis and Molecular Docking of 1,3-Bis(4-methylphenyl)triazine

Structural Parameters, NLO, HOMO, LUMO, MEP, Chemical Reactivity Descriptors, Mulliken-NPA, Thermodynamic Functions, Hirshfeld Surface Analysis and Molecular Docking of 1,3-Bis(4-methylphenyl)triazine

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