Molecular geometry, NBO analysis, Hyperpolarizability and HOMO-LUMO energies of 2-azido-1-phenylethanone using Quantum chemical calculations

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• 作者：J. Prashanth^a ; G. Ramesh^a ; J. Laxman Naik^a ; Jai Kishan Ojha^b ; B. Venkatram Reddy^a ; ^{bvreddy67@yahoo.com}
• 关键词：2-Azido-1-phenylethanone ; FTIR spectrum ; DFT ; Molecular geometry ; Hyperpolarizability ; NBO analysis ; HOMO-LUMO
• 刊名：Materials Today: Proceedings
• 出版年：2016
• 出版时间：2016
• 年：2016
• 卷：3
• 期：10
• 页码：3761-3769
• 全文大小：613 K
• 卷排序：3

文摘

The Fourier Transform Infrared (FTIR) spectrum of 2-azido-1-phenylethanone (APE) has been recorded in the range 4000-400 cm-1 respectively. The optimized geometry of the molecule has been computed by evaluating the torsional potential energy as a function of angle of rotation about the interlinking bonds of APE using quantum chemical calculations. These calculations were carried out using density functional theory (DFT) employing B3LYP functional with 6-311++G(d,p) basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The values of dipole moment, polarizability and hyperpolarizability were computed to determine the NLO behaviour of the molecule under study. The HOMO and LUMO energies were also evaluated for this molecule to demonstrate the chemical stability.