Sakarya University, Faculty of Arts and Sciences, Department of Physics, 54140 Sakarya, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 3;117:13-23. doi: 10.1016/j.saa.2013.07.098. Epub 2013 Aug 8.
A novel compound has been synthesized, and its structure has been characterized by IR, UV-vis, NMR and X-ray single-crystal determination techniques. The title compound crystallizes in the orthorhombic space group P212121 with a=6.2120(4)Å, b=10.8242(7)Å, c=22.3857(15)Å and Z=4. The crystal structure has intramolecular N-H···O hydrogen bond and C-H···Cg interaction. These hydrogen bonds and interactions are effective in crystal packing. The optimum molecular geometry, conformational analysis, normal mode wavenumbers, infrared and Raman intensities, corresponding vibrational assignments, chemical shift assignments, and thermo-dynamical parameters have been investigated with the help of Density Functional Theory (DFT). Detailed vibrational assignments have been made on the basis of potential energy distribution (PED). In order to understand the electronic transitions of the compound, time dependent DFT (TD-DFT) calculations were performed in gas phase. Also, the dipole moment, linear polarizabilities, anisotropy and first hyperpolarizabilities values have been computed.
一种新型化合物已经被合成，并通过红外光谱（IR）、紫外可见光谱（UV-vis）、核磁共振（NMR）和 X 射线单晶结构解析技术对其结构进行了表征。标题化合物以正交晶系 P212121 空间群结晶，晶胞参数为 a=6.2120(4)Å，b=10.8242(7)Å，c=22.3857(15)Å，Z=4。晶体结构存在分子内 N-H···O 氢键和 C-H···Cg 相互作用。这些氢键和相互作用对晶体堆积有显著影响。借助密度泛函理论（DFT），对最佳分子几何形状、构象分析、正则振动频率、红外和拉曼强度、相应的振动归属、化学位移归属以及热力学参数进行了研究。基于势能分布（PED），对详细的振动归属进行了确定。为了理解化合物的电子跃迁，在气相中进行了含时密度泛函理论（TD-DFT）计算。此外，还计算了偶极矩、线性极化率、各向异性和第一超极化率值。
