Author/Authors :
Uzun, Serap Giresun Üniversitesi - Mühendislik Fakültesi - Elektrik Elektronik Mühendisliği Bölümü, Turkey , Koşar, Başak Sinop Üniversitesi - Eğitim Fakültesi - İlköğretim Bölümü, Turkey , Esen, Zeynep Gaziosmanpaşa Üniversitesi - Fen Edebiyat Fakültesi - Kimya Bölümü, Turkey , Koç, Esra Gaziosmanpaşa Üniversitesi - Fen Edebiyat Fakültesi - Kimya Bölümü, Turkey
Title Of Article :
A Density Functional Study for Nonlinear Optical Properties of A Biologically Active Quinoline Derivative in Different Media
Abstract :
In this work, molecular structure of 2‐amino‐4‐(4‐chlorophenyl)‐5,6[H]quinoline‐3‐carbonitrile, hasbeen characterized experimentally by X‐ray single‐crystal determination. In the theoretical calculations, the stable structure geometry of the isolated molecule in gas phase was investigated under framework of density functional theory (DFT) with B3LYP/6‐31G(d,p). Molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis were obtained from computational process. In addition to these calculations, we were investigated solvent effects on the nonlinear optical properties (NLO) of the title compound.
NaturalLanguageKeyword :
Quinoline , X‐Ray Diffraction , DFT , NLO , MEP
JournalTitle :
Afyon Kocatepe University Journal Of Science and Engineering
