晶体学、实验（FT-IR 和 FT-RS）和理论（DFT）研究、UV-Vis、MEP、HOMO-LUMO 和（E）-1-[1-（4-氯苯基）亚乙基]硫代缩氨基脲的 NBO/NLMO。
Crystallographic, experimental (FT-IR and FT-RS) and theoretical (DFT) investigation, UV-Vis, MEP, HOMO-LUMO and NBO/NLMO of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide.
机构信息
Department of Physics, AMET University, Kanathur, Chennai 603 112, India.
Department of Physics, L.N. Govt. Arts College, Ponneri, Thiruvallur 601 204, India.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2014;121:268-75. doi: 10.1016/j.saa.2013.10.081. Epub 2013 Nov 1.
Crystallographic, experimental (FT-IR and FT-RS) and theoretical density function theory (DFT) and UV-Vis spectra of (E)-1-[1-(4-Chlorophenyl)ethylidene]thiosemicarbazide) (ECET) are investigated. The optimized geometry of the compound was calculated from the DFT-B3LYP gradient calculations employing 6-31G (d,p) basis set and calculated vibrational frequencies are evaluated via comparison with experimental values. Molecular stability has been analyzed using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis and the limits of the molecular electrostatic potential observed. The calculated HOMO and LUMO energies show the charge transfer occurs within the molecule.
(E)-1-[1-(4-氯苯基)亚乙基]硫代缩氨基脲（ECET）的晶体学、实验（FT-IR 和 FT-RS）和理论密度泛函理论（DFT）以及紫外-可见光谱进行了研究。通过与实验值的比较，使用 6-31G（d，p）基组从 DFT-B3LYP 梯度计算中计算了化合物的优化几何形状，并评估了计算得到的振动频率。使用自然键轨道（NBO）和自然局域分子轨道（NLMO）分析对分子稳定性进行了分析，并观察了分子静电势的极限。计算得到的 HOMO 和 LUMO 能量表明电荷在分子内转移。
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