INVESTIGATION OF PHYSICAL AND CHEMICAL PROPERTIES OF 2-[(2-HYDROXY-4-NITROPHENYL)AMINOMETHYLENE]-CYCLOHEXA-3,5-DIEN-1(2H)-ONE BY DFT METHOD

Year 2015, Issue: 2015 Özel Sayısı, 109 - 126, 15.01.2016

Cem Cüneyt Ersanlı , Başak Koşar

Abstract

This work presents the characterization on the
tautomeric forms of 2-[(2-hydroxy-4-nitrophenyl)aminomethylene]cyclohexa-3,5-dien-1(2H)-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. 

Keywords

Schiff base, tautomeric form, DFT, MEP

YFT METODUYLA 2-[(2-HİDROKSİ-4-NİTROFENİL)AMİNOMETİLEN]SİKLOHEKSA-3,5-DİYEN-1(2H)-ON’UN FİZİKSEL VE KİMYASAL ÖZELLİKLERİNİN ARAŞTIRILMASI

Abstract

Bu çalışmada
tautomerik formlardaki 2-[(2-hidroksi-4-nitrofenil)aminometilen]siklohekza-3,5-diyen-1(2H)-on (I)’un kuantum kimyasal heasaplamalar ile karakterizasyonu
sunulmaktadır. Gaz fazında ve çeşitli çözücü fazlarında bileşiğin tautomerik
formları B3LYP/6-311+G(d,p) teori seviyesinde yoğunluk fonksiyonel teori (YFT)
ile belirlenmiştir. Doğrusal-olmayan optik özellikleri, doğal bağ orbital
analizi, sınır moleküler orbitalleri, moleküler elektrostatik potansiyel (MEP)
ve 100 K ile 300 K arasındaki sıcaklık aralığında termodinamik özellikleri
yoğunluk fonksiyonel teori ile aynı baz setinde hesaplanmıştır. Bunlara ek
olarak, bileşiğin Mulliken populasyon analizi B3LYP/6-31(d) teori seviyesinde
YFT hesaplamaları ile gerçekleştirilmiştir. 

Keywords

Schiff bazı, tautomerik form, YFT, MEP

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