Erdogdu Y, Saglam S, Gulluoglu M T
Department of Physics, Ahi Evran University, 40040 Kirsehir, Turkey.
Department of Physics, Gazi University, 06100 Ankara, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jul 5;146:88-96. doi: 10.1016/j.saa.2015.03.031. Epub 2015 Mar 9.
Fourier-Transform-Infrared, Fourier-Transform-Raman and Nuclear Magnetic Rezonans spectra of 1-(p-tolylsulfonyl) pyrrole molecule have been recorded. In the powder form, vibrational spectra of 1-(p-tolylsulfonyl) pyrrol molecule were investigated in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The conformational analysis, geometrical structure, molecular electrostatic potential map, HOMO-LUMO and vibrational spectroscopic properties of the isolated 1-(p-tolylsulfonyl) pyrrole molecule have also been carried out at the Molecular Mechanic and Density Functional Theory approaches. Density Functional Theory results have been associated with Scaled Quantum Mechanics Force Field for fitting between the theoretical and the experimental frequencies.
已记录了1-(对甲苯磺酰基)吡咯分子的傅里叶变换红外光谱、傅里叶变换拉曼光谱和核磁共振谱。以粉末形式，分别在4000 - 400 cm⁻¹和3500 - 50 cm⁻¹区域研究了1-(对甲苯磺酰基)吡咯分子的振动光谱。还采用分子力学和密度泛函理论方法对孤立的1-(对甲苯磺酰基)吡咯分子进行了构象分析、几何结构、分子静电势图、最高占据分子轨道-最低未占据分子轨道及振动光谱性质研究。密度泛函理论结果已与标度量子力学力场相关联，以实现理论频率与实验频率之间的拟合。
