NDLI: First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal

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First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Sherrill, C. David Ringer, Ashley L.
Description	Author Affiliation: Ringer AL ( Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and College of Computing, Georgia Institute of Technology, Atlanta, Georgia, 30332-0400, USA.)
Abstract	We provide a first-principles methodology to obtain converged results for the lattice energy of crystals of small, neutral organic molecules. In particular, we determine the lattice energy of crystalline benzene using an additive system based on the individual interaction energies of benzene dimers. Enthalpy corrections are estimated so that the lattice energy can be directly compared to the experimentally determined sublimation energy. Our best estimate of the sublimation energy is $49.4 kJ mol^{−1},$ just over the typical experimentally reported values of $43–47 kJ mol^{−1}.$ Our results underscore the necessity of using highly correlated electronic structure methods to determine thermodynamic properties within chemical accuracy. The first coordination sphere contributes about 90 % of the total lattice energy, and the second coordination sphere contributes the remaining 10 %. Three-body interactions are determined to be negligible.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	8
Volume Number	14
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2008-01-01
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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