Sheena Mary Y, Raju K, Panicker C Yohannan, Al-Saadi Abdulaziz A, Thiemann Thies, Van Alsenoy Christian
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 Jul 15;128:638-46. doi: 10.1016/j.saa.2014.02.194. Epub 2014 Mar 19.
The conformational behavior and structural stability of (2E)-3-phenylprop-2-enoic anhydride were investigated by using density functional theory. Seventeen possible stable conformations of the title compound were determined and verified with their calculated vibrational frequencies being all positive. The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of (2E)-3-phenylprop-2-enoic anhydride have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of normal modes vibrations was done using GAR2PED program. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of the title compound is 12×10(-30) esu and is 92.31 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-苯基-2-烯丙酸酐的构象行为和结构稳定性。确定了该标题化合物的17种可能的稳定构象，并通过计算其振动频率均为正值进行了验证。使用Gaussian09软件包对（2E）-3-苯基-2-烯丙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。使用GAR2PED程序进行了简正振动的势能分布计算。通过HOMO和LUMO分析来确定分子内的电荷转移。使用NBO分析对由超共轭相互作用和电荷离域引起的分子稳定性进行了分析。计算得到该标题化合物的第一超极化率为12×10（-30）esu，是标准非线性光学材料尿素的92.31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DFT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。
