Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Kurupelit, 55139 Samsun, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:423-8. doi: 10.1016/j.saa.2012.06.032. Epub 2012 Jun 30.
The title molecule, (E)-3-chloro-N-((5-nitrothiophen-2-yl)methylene)aniline, (C(11)H(7)ClN(2)O(2)S), was synthesized and characterized by IR and single-crystal X-ray structure determination. The compound crystallizes in the monoclinic space group P2(1)/c. In addition, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the PM3 semi-empirical, HF/6-31G(d) and B3LYP/6-31G(d) ab initio methods. The results of the optimized molecular structure are exhibited and compared with the experimental X-ray diffraction and the calculated results are show that the optimized geometry can well reproduce the crystal structure. The Schiff base compounds are very important in medicinal and pharmaceutical fields because of their wide spectrum of biological activities. Most of them show biological activities such as antimicrobial, antifungal as well as antitumor activity. Therefore, (C(11)H(7)ClN(2)O(2)S) was investigated for their antimicrobial activities, Gram-positive and Gram-negative bacteria.
标题分子，（E）-3-氯-N-（（5-硝基噻吩-2-基）亚甲基）苯胺，（C（11）H（7）ClN（2）O（2）S），是通过红外光谱和单晶 X 射线结构测定合成和表征的。该化合物在单斜晶系 P2（1）/c 空间群中结晶。此外，还通过 PM3 半经验、HF/6-31G（d）和 B3LYP/6-31G（d）从头算方法计算了标题化合物在基态下的分子几何形状、振动频率和前沿分子轨道分析。展示了优化后的分子结构的结果，并与实验 X 射线衍射进行了比较，计算结果表明，优化后的几何形状可以很好地再现晶体结构。席夫碱化合物因其广泛的生物活性而在医学和制药领域非常重要。它们中的大多数具有抗菌、抗真菌以及抗肿瘤活性等生物活性。因此，（C（11）H（7）ClN（2）O（2）S）被研究了其对革兰氏阳性菌和革兰氏阴性菌的抗菌活性。
