Novel compounds (4-amino-2-(phenylamino)thiazol-5-yl)(thiophene-2-yl)methanone and (4-amino-2-(4-chlorophenyl)amino)thiazol-5-yl)(thiophene-2-yl)methanone are synthesized and characterized by UV, IR, 1H and 13C NMR, and high-resolution mass spectrometry. The structural optimization and the interpretation of theoretical vibrational spectra is made by the density functional theory calculation using Becke′s three-parameter exchange functional in combination with the Lee–Yang–Parr correlation Gaussian 09 program package with the standard 6-311G basis software set. The equilibrium geometry, various bonding features, and harmonic vibrational wave numbers of the titled compound are investigated using the density functional theory calculation. Structural changes in the molecule due to the substitution of the electron withdrawing group are also analyzed. The Mülliken population analysis on atomic charges is performed. The thermodynamic stability in the ground state and reactivity of the compounds in the excited state are explained by the HOMO–LUMO energy gap. The molecular docking study is carried out using Hex 8.0. This study aids to understand the antibacterial activity of the compound.

中文翻译：

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(4-氨基-2-(苯基氨基)噻唑-5-YL)(噻吩-2-基)甲酮和(4-氨基-2-(4-氯苯基)氨基)的合成、光谱表征、DFT和对接研究THIAZOL-5-YL)(THIOPHENE-2-YL)甲酮

新型化合物（4-氨基-2-（苯基氨基）噻唑-5-基）（噻吩-2-基）甲酮和（4-氨基-2-（4-氯苯基）氨基）噻唑-5-基）（噻吩-合成了 2-yl) 甲酮，并通过 UV、IR、1H 和 13C NMR 以及高分辨率质谱进行表征。结构优化和理论振动谱的解释是通过密度泛函理论计算，使用贝克的三参数交换泛函结合Lee-Yang-Parr相关Gaussian 09程序包和标准的6-311G基础软件集进行的. 使用密度泛函理论计算研究了标题化合物的平衡几何形状、各种键合特征和谐波振动波数。还分析了由于吸电子基团的取代而导致的分子结构变化。对原子电荷进行 Mülliken 布居分析。基态热力学稳定性和激发态化合物的反应性由 HOMO-LUMO 能隙解释。分子对接研究使用 Hex 8.0 进行。该研究有助于了解该化合物的抗菌活性。