Mary Y Sheena, Raju K, Panicker C Yohannan, Al-Saadi Abdulaziz A, Thiemann Thies
Department of Physics, Fatima Mata National College, Kollam, Kerala, India; Department of Physics, University College, Trivandrum, Kerala, India.
Department of Physics, University College, Trivandrum, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Oct 15;131:471-83. doi: 10.1016/j.saa.2014.04.111. Epub 2014 Apr 30.
The conformational behavior and structural stability of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride were investigated by using density functional theory. The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of (2E)-3-(3-chlorophenyl)prop-2-enoic anhydride have been investigated experimentally and theoretically. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyperconjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of the title compound is 15.8×10(-30)esu, and is 121.54 times that of the standard NLO material urea and the title compound is an attractive object for future studies of nonlinear optical properties. MEP was performed by the DFT method and the predicted infrared intensities and Raman activities have also been reported.
采用密度泛函理论研究了（2E）-3-（3-氯苯基）丙-2-烯酸酐的构象行为和结构稳定性。对（2E）-3-（3-氯苯基）丙-2-烯酸酐的优化分子结构、振动波数及相应的振动归属进行了实验和理论研究。利用最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）分析来确定分子内的电荷转移。使用自然键轨道（NBO）分析来分析由超共轭相互作用和电荷离域引起的分子稳定性。计算得到标题化合物的第一超极化率为15.8×10(-30) esu，是标准非线性光学材料尿素的121.54倍，该标题化合物是未来非线性光学性质研究的一个有吸引力的对象。采用密度泛函理论方法进行了分子静电势（MEP）计算，并报道了预测的红外强度和拉曼活性。
