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Cover Picture: Journal of the Chinese Chemical Society 11/2015
Publication year - 2015
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201581101
Subject(s) - chemical shift , chemistry , homo/lumo , reactivity (psychology) , cover (algebra) , density functional theory , basis set , crystallography , computational chemistry , nanotechnology , molecule , organic chemistry , materials science , mechanical engineering , medicine , alternative medicine , pathology , engineering
In this paper, 4‐(1‐benzyl‐5‐methyl‐1 H ‐1,2,3‐triazol‐4‐yl)‐6‐(2,4‐dichlorophenyl) pyrimidin‐2‐amine (1) was synthesized and structurally characterized by elemental analysis, 1 H NMR and 13 C NMR and single crystal X‐ray diffraction. The molecular geometry was also optimized using density functional theory using (DFT/B3LYP) method with the 6‐311G (d, p) basis set and compared with the experimental data. HOMO‐LUMO energy levels, Molecular electrostatic potential, chemical reactivity and thermo dynamical properties of the title compound were investigated by theoretical calculations. The in vitro antibacterial activity has been screened against Gram‐positive and Gram‐Negative and the results revealed that the compound exhibited good to moderate antibacterial activity. More details will be discussed by Prof. S. Murugavel and his group on page 974–983 in this issue.