NDLI: Small energy differences in molecular crystals: A first principles study of tautomerism and dynamics in benzoic acid derivatives

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Small energy differences in molecular crystals: A first principles study of tautomerism and dynamics in benzoic acid derivatives

Content Provider	Royal Society of Chemistry (RSC)
Author	Wilson, Chick C. Facchini, Mark Middlemiss, Derek S. Morrison, Carole A.
Copyright Year	2007
Abstract	The carboxylic acid dimer unit (COOH)2 is a common hydrogen bonding motif that frequently exhibits tautomerism-driven proton disorder in the solid state. This study considers such disorder in the representative compounds benzoic acid, 4-chlorobenzoic acid and terephthalic acid, in which the energy scales for tautomerism have been determined experimentally to lie in the range 0.5–2 kJ mol−1. Periodic plane-wave PBE functional calculations are shown to yield accurate relative energies for such tautomers, whereas LDA calculations underestimate the energy differences. The implications of these findings are discussed within the wider context of polymorphism. The optimised structures obtained from gas phase and solid-state calculations are compared, and the contributions of various contacts (including weak C–H⋯O bonding) to cohesive energies are determined within a supercell approach. The anharmonic vibrational spectra of benzoic and terephthalic acid are obtained from finite temperature molecular dynamics, and compared with previous experimental and theoretical results.
Starting Page	777
Ending Page	785
Page Count	9
File Format	HTM / HTML PDF
ISSN	14668033
Volume Number	9
Issue Number	9
Journal	CrystEngComm
DOI	10.1039/b703181e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Subscribed
Subject Keyword	Carboxylic acid Hydrogen LDA Molecular dynamics Single-nucleotide polymorphism Protein dimer Supercell Hydrogen bond
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics Materials Science

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