生物活性计算参考文献1.pdfVIP

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 129 (2014) 429–437 Contents lists available at ScienceDirect Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy journal homepage: www.el /locate/saa Synthesis, characterization, crystal structure and theoretical study of a compound with benzodiazole ring: Antimicrobial activity and DNA binding P. Latha, P. Kodisundaram, M.L. Sundararajan, T. Jeyakumar ⇑ Chemistry Section, Faculty of Engineering and Technology, Annamalai University, Annamalainagar 608 002, India h i g h l i g h t s g r a p h i c a l a b s t r a c t Benzodiazole ring compound (HL) was synthesized and characterized. Single crystal XRD and computational studies were performed for the compound. The compound was tested for its antimicrobial activity. DNA binding ability of the compound was determined using CT DNA. a r t i c l e i n f o a b s t r a c t Article history: 2-(Thiophen-2-yl)-1-((thiophen-2-yl)methyl)-1H-1,3-benzodiazole (HL) is synthesized and characterized Received 29 January 2014 by elemental analysis, UV–Vis, FT-IR, 1H, 13C NMR, mass spectra, scanning electron microscope (SEM) and Received in revised form 4 March 2014 single crystal X-ray diffraction. The crystal structure is stabilized by intermolecular CAH N and Accepted 21 March 2014 CAH p interactions. The molecular structure is also optimized at the B3LYP/6-31G level using density Available online 1 April 2014