Insights into the supramolecular features in isopropylmalonic and n-butylmalonic acids: Inputs from PIXEL and Hirshfeld surface analysis

Dhananjay Dey, Ranjan Kumar Mondal, Subhendu Dhibar, Chia Her Lin, Dieter Schollmeyer, Deepak Chopra*, Biswajit Dey

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

7 引文 斯高帕斯(Scopus)

摘要

In this study, we have investigated the supramolecular pattern in two dicarboxylic acids, namely isopropylmalonic acid (1) and n-butylmalonic acid (2), via the presence of different hydrogen bonding patterns and aliphatic chains associated with the respective acids. The crystal structure is formed via the presence of strong O-H⋯O and C-H⋯O H-bonds, in the solid-state. The nature and energetics of the different supramolecular architectures in these two molecules have been further analyzed quantitatively via the PIXEL method. Hirshfeld surface analysis and fingerprint plots help to evaluate the contribution of different types of intermolecular contacts in the crystal packing. MESP calculations have been done to delineate the negative and positive areas of the electrostatic potential in different regions of the molecule in the crystal environment.

原文英語
頁(從 - 到)29-36
頁數8
期刊Journal of Molecular Structure
1122
DOIs
出版狀態已發佈 - 2016 十月 15
對外發佈

ASJC Scopus subject areas

  • 分析化學
  • 光譜
  • 有機化學
  • 無機化學

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