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

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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