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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)29-36
Number of pages8
JournalJournal of Molecular Structure
Volume1122
DOIs
Publication statusPublished - 2016 Oct 15
Externally publishedYes

Keywords

  • Hirshfeld surface analysis
  • Intermolecular interactions
  • Isopropylmalonic acid
  • PIXEL calculation
  • n-Butylmalonic acid

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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