Theoretical Investigation on Solvent Dependent Shift and Electronic Transition Properties of Certain Schiff Bases

Year 2017, Volume: 4 Issue: 1, 111 - 130, 13.07.2017

ULKU DILEK Uysal Halil Berber Dila Ercengiz

https://doi.org/10.18596/jotcsa.353912

Cited By: 3

Abstract

Bu çalışma kapsamında; bazı
o-hidroksi türevi Schiff bazı bileşikleri sentezlenmiş, yapıları spektroskopik
teknikler ile aydınlatılmıştır. Bu bileşikler ve olası tautomer yapıları gaz ve
polar çözücü varlığında DFT yöntemi B3LYP/6-311g (2d,2p) seviyesinde,
incelenerek kararlı tautomer yapıları belirlenmiştir. Kararlı tautomer
formlarının DFT yöntemi B3LYP/6-311g(2d,2p) seviyesinde, UV spektrumları
hesaplanarak çözücüye bağlı kayma ve elektronik geçiş özelliklerinin ve
HOMO-LUMO değerleri hesaplanarak bileşiklerin olası moleküler elektronik
özellikleri belirlenmiştir. 

Keywords

Solvent effect, Electronic transition, Tautomer

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