Taşal Erol, Sidir Isa, Gülseven Yadigar, Oğretir Cemil, Onkol Tijen
Department of Physics, Eskişehir Osmangazi University, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2009 May;72(4):801-10. doi: 10.1016/j.saa.2008.11.023. Epub 2008 Nov 25.
The vibrational frequencies and infrared intensities of 5-chloro-6-(4-chlorobenzoyl)-2-benzothiazolinone (abbreviated as CCB) molecule in the ground state were calculated by HF and DFT (B3LYP and BLYP) methods using different basis sets to elucidate the molecular structure. The solid-state FT-IR spectrum was measured and compared with calculated values. CCB was found to have two different stable conformations. The dihedral angles alpha and beta (i.e. C9-C8-C12-C18 and C8-C12-C18-C17, respectively) were computed as -59.6 degrees and -14.5 degrees for the most stable conformer. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The calculated vibrational frequencies are also in good agreement with the experimental results.
采用HF和DFT（B3LYP和BLYP）方法，使用不同基组计算了5-氯-6-（4-氯苯甲酰基）-2-苯并噻唑啉酮（简称为CCB）分子基态的振动频率和红外强度，以阐明其分子结构。测量了固态FT-IR光谱并与计算值进行比较。发现CCB有两种不同的稳定构象。对于最稳定的构象体，二面角α和β（即分别为C9-C8-C12-C18和C8-C12-C18-C17）计算值为-59.6度和-14.5度。标题化合物理论几何结构与实验几何结构的比较表明，X射线参数与最稳定构象体的理论计算值相当吻合。计算得到的振动频率也与实验结果吻合良好。
