THERMODYNAMIC AND SECOND ORDER NON LINEAR OPTICAL PROPERTIES OF TAUTOMERIC FORMS OF E 4 METHOXY 2 4 NITROPHENYL IMINOMETHYL PHENOL A DENSITY FUNCTIONAL STUDY
Yazarlar (1)
Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Theoretical and Computational Chemistry (Q3) | ||
| Dergi ISSN | 0219-6336 Dergi Bilgileri (2011) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2011 |
| Cilt / Sayı / Sayfa | 10 / 3 / 279–295 | DOI | 10.1142/S021963361100644X |
| Makale Linki | http://www.worldscientific.com/doi/abs/10.1142/S021963361100644X | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| This work presents a computational study on the tautomeric forms of (E)-4-Methoxy-2-[(4-nitrophenyl)iminomethyl]phenol, an ortho-hydroxy Schiff base compound. The electronic structure of title compound has been characterized at the B3LYP/6-311G(d,p) level of density functional theory. The first hyperpolarizability values have been obtained from the molecular polarizabilities for both tautomers. The second-order non-linear optical properties have been investigated based on their relationships with the natural bond orbitals and frontier molecular orbitals. The changes of thermodynamic properties with temperature going from 100 K to 300 K have been investigated for the reactants and the reaction products tautomers. Tautomeric equilibrium constant derived from the difference between the Gibbs free energies of tautomers has been obtained at different temperatures. The relationship between formation enthalpy … |
| Anahtar Kelimeler |
| density functional theory | natural bond orbital analysis | Schiff base | Second-order non-linear optical properties | thermodynamic functions |
Science Direct
THERMODYNAMIC AND SECOND ORDER NON LINEAR OPTICAL PROPERTIES OF TAUTOMERIC FORMS OF E 4 METHOXY 2 4 NITROPHENYL IMINOMETHYL PHENOL A DENSITY FUNCTIONAL STUDY
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 4 |
| Scopus | 4 |
| Google Scholar | 4 |