Chemistry Department, Faculty of Science, Cairo University, Gamaa Street, Giza 12613, Egypt.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Oct 15;81(1):754-63. doi: 10.1016/j.saa.2011.07.021. Epub 2011 Jul 8.
In the present study, structural properties of 2-[(1H-benzimidazol-2-ylmethyl)-amino]-benzoic acid methyl ester have been studied extensively by spectral methods and X-ray crystallography. Quantum mechanical calculations of energies, geometries, vibrational wavenumbers, NMR and electronic transitions were carried out by DFT using B3LYP functional combined with 6-31G(d) basis set. Natural bond orbitals (NBO) analysis and frontier molecular orbitals were performed at the same level of theory. DFT calculations showed good agreement between the theoretical and experimental values of optimized and X-ray structure as well as between the vibrational and NMR spectroscopy. The title compound was screened for its antibacterial activity referring to Tetracycline as standard antibacterial agent.
在本研究中，通过光谱方法和 X 射线晶体学对 2-[(1H-苯并咪唑-2-基甲基)氨基]苯甲酸甲酯的结构性质进行了广泛研究。通过使用 B3LYP 函数与 6-31G(d)基组相结合的 DFT，对能量、几何形状、振动波数、NMR 和电子跃迁进行了量子力学计算。在相同的理论水平上进行了自然键轨道 (NBO)分析和前沿分子轨道分析。DFT 计算表明，优化和 X 射线结构的理论值与实验值之间、振动和 NMR 光谱之间都具有良好的一致性。该标题化合物的抗菌活性参照四环素作为标准抗菌剂进行了筛选。
