Document Detail


(E)-3-Chloro-N-((5-nitrothiophen-2-yl)methylene)aniline: A combined crystallographic, theoretical and antimicrobial activity investigation.
MedLine Citation:
PMID:  22820045     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
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.
Authors:
Işıl Yılmaz; Canan Kazak; Sümeyye Gümüş; Erbil Ağar; Yüksel Ardalı
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-6-30
Journal Detail:
Title:  Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy     Volume:  97C     ISSN:  1873-3557     ISO Abbreviation:  -     Publication Date:  2012 Jun 
Date Detail:
Created Date:  2012-7-23     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9602533     Medline TA:  Spectrochim Acta A Mol Biomol Spectrosc     Country:  -    
Other Details:
Languages:  ENG     Pagination:  423-428     Citation Subset:  -    
Copyright Information:
Copyright © 2012 Elsevier B.V. All rights reserved.
Affiliation:
Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Kurupelit, 55139 Samsun, Turkey.
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