INVESTIGATION OF PHYSICAL AND CHEMICAL PROPERTIES OF 2-[(2-HYDROXY-4-NITROPHENYL)AMINOMETHYLENE]-CYCLOHEXA-3,5-DIEN-1(2H)-ONE BY DFT METHOD
Yazarlar (2)
Cem Cüneyt Ersanlı
Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale)
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| Dergi Adı | Journal of Science and Technology of Dumlupınar University | ||
| Makale Dili | – | Basım Tarihi | 01-2015 |
| Cilt / Sayı / Sayfa | 0 / 2015 / 109–126 | DOI | – |
| Makale Linki | https://dergipark.org.tr/en/download/article-file/441079 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| This work presents the characterization on the tautomeric forms of 2-[(2-hydroxy-4-nitrophenyl)aminomethylene]cyclohexa-3,5-dien-1(2 H )-one, ( I ), quantum chemical calculations. The tautomeric forms of I in gas-phase and various solvents have been defined at the B3LYP/6-311+G(d,p) level of density functional theory (DFT). DFT calculations of non-linear optical (NLO) properties, natural bond orbital (NBO) analysis, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) and thermodynamic properties with temperature ranging from 100 K to 300 K have been have been defined at the same level of theory. In addition, Mulliken population analysis of I have been performed at B3LYP/6-31(d) level of DFT. |
| Anahtar Kelimeler |
