Affordable Access

A new pseudopolymorph of diphenic acid and 4,4′-bipyridine co-crystal: Structural and theoretical study

Authors
Journal
Journal of Molecular Structure
0022-2860
Publisher
Elsevier
Publication Date
Volume
1076
Identifiers
DOI: 10.1016/j.molstruc.2014.08.014
Keywords
  • Cocrystal
  • Pseudopolymorph
  • Hydrogen Bonding
  • Supramolecular Synthon
  • Dft Calculation
  • Aim Analysis

Abstract

Abstract A new pseudopolymorph (B; tetragonal, I41/acd) of the cocrystal biphenyl-2,2′-dicarboxylic acid (diphenic acid) and 4,4′-bipyridine was synthesized. Its solid-state structure and supramolecular synthons responsible for extending the supramolecular network have been compared with those of the previously reported polymorph (A; triclinic, P1¯). DFT calculations at the B3LYP/6-311G++ (2d,2p) level have been performed. Energies of the intermolecular hydrogen bonds in the crystal structure were calculated and their electronic aspects were investigated by NBO and AIM analysis.

There are no comments yet on this publication. Be the first to share your thoughts.