Conformations and interactions in pasiniazid: A spectroscopic and computational characterization

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• 作者：Zhen Li ; Yude Wang ; Sheng Chen ; Linwei Li ; Tiemin Sun ; ^{suntiemin@126.com}
• 关键词：Pasiniazid ; Electrostatic potential surface analysis ; X-ray powder diffraction ; Vibrational assignments ; Natural bond orbital analysis
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：1133
• 期：Complete
• 页码：179-186
• 全文大小：1392 K
• 卷排序：1133

文摘

The appropriate conformer of pasiniazid was found. Theoretical PXRD and vibration spectrums consisted with experimental data. The interactions in pasiniazid were studied by spectroscopy and NBO analysis. MEP analysis was performed. DFT method was carried out for theoretical investigation.