Experimental and computational analysis of 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea
作者: Anna BielenicaShargina BeegumY. Sheena MaryY. Shyma MaryRenjith ThomasStevan ArmakovićSanja J. ArmakovićSilvia MadedduMarta StrugaC. Van Alsenoy
作者单位: 1Chair and Department of Biochemistry, Medical University of Warsaw, 02-097 Warszawa, Poland
2Department of Physics, Fatima Mata National College (Autonomous), Kollam, Kerala, India
3Department of Chemistry, St Berchmans College (Autonomous), Changanassery, Kerala, India
4University of Novi Sad, Faculty of Sciences, Department of Physics, Trg D. Obradovića 4, 21000 Novi Sad, Serbia
5University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, Trg D. Obradovića 3, 21000 Novi Sad, Serbia
6Department of Biomedical Science, University of Cagliari, 09042 Monserrato, CA, Italy
7Department of Biochemistry and Pharmacogenomics, Faculty of Pharmacy, Medical University of Warsaw, 02-097 Warszawa, Poland
8Laboratory of Centre for Preclinical Research, Medical University of Warsaw, Banacha 1B, 02-097 Warszawa, Poland
9Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, B-2020, Antwerp, Belgium
刊名: Journal of Molecular Structure, 2020, Vol.1205
来源数据库: Elsevier Journal
DOI: 10.1016/j.molstruc.2019.127587
关键词: ThioureaALIERDFQTAIMBDEFarnesoid X receptor
英文摘要: Abstract(#br)This manuscript presents the computational and experimental studies of a new thiourea derivative 1-(4-chloro-3-nitrophenyl)-3-(3,4-dichlorophenyl)thiourea (CNDCT). Scaled simulated and experimental IR and Raman spectra were compared and the vibrational modes are assigned to proper vibrations followed by potential energy distribution study. Weakening of N-H bond is observed from the red shift in NH stretching mode values from the theoretical wavenumber values. Natural bond orbital studies provide the stability of the molecule and predict the change properties upon the charge delocalization. Reactive sites in the molecule were identified using molecular electrostatic potential figures. According to QTAIM analysis, the locations of noncovalent interactions in CNDCT-1 and CNDCT-3...
全文获取路径: Elsevier  (合作)
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影响因子:1.404 (2012)

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关键词翻译
关键词翻译
  • thiourea 硫脲
  • chloro 绿
  • computational 计算的
  • analysis 分析