Arunagiri C, Arivazhagan M, Subashini A, Maruthaiveeran N
Research Department of Physics, Government Arts College, Ariyalur 621 713, TN, India.
Research Department of Physics, A.A. Government Arts College, Musiri 621 201, TN, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Oct 15;131:647-56. doi: 10.1016/j.saa.2014.03.116. Epub 2014 Apr 16.
The FT-IR and FT-Raman spectra of 4-chloro-2-nitroanisole were recorded and analyzed. The vibrational wavenumbers were examined theoretically with the aid of the GAUSSIAN 09 package of programs using the B3LYP/6-311G(d,p) and 6-311++G(d,p) levels of theory. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in IR and Raman spectroscopy of the studied molecule. The first hyperpolarizability, NBO, HOMO-LUMO, NMR, UV, infrared intensities and Raman intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in good agreement with the values of similar structures.
记录并分析了4-氯-2-硝基苯甲醚的傅里叶变换红外光谱（FT-IR）和傅里叶变换拉曼光谱（FT-Raman）。借助GAUSSIAN 09程序包，使用B3LYP/6-311G(d,p)和6-311++G(d,p)理论水平对振动波数进行了理论研究。从振动波数计算中获得的数据用于指定在所研究分子的红外光谱和拉曼光谱中得到的振动带。报告了第一超极化率、自然键轨道（NBO）、最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）、核磁共振（NMR）、紫外（UV）、红外强度和拉曼强度。计算得到的第一超极化率与类似衍生物的报道值相当，是未来非线性光学研究的一个有吸引力的对象。标题化合物的几何参数与类似结构的值吻合良好。
