NDLI: Stabilisation energy of C6H6⋯C6X6 (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels

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Physical Chemistry Chemical Physics Vol - 9 Issue - 5

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Stabilisation energy of C₆H₆⋯C₆X₆ (X = F, Cl, Br, I, CN) complexes: complete basis set limit calculations at MP2 and CCSD(T) levels

Content Provider	Royal Society of Chemistry (RSC)
Author	Hobza, Pavel Pluháčková, Kristýna Jurečka, Petr
Copyright Year	2007
Abstract	Stabilisation energies of stacked structures of C6H6⋯C6X6 (X = F, Cl, Br, CN) complexes were determined at the CCSD(T) complete basis set (CBS) limit level. These energies were constructed from MP2/CBS stabilisation energies and a CCSD(T) correction term determined with a medium basis set (6-31G). The former energies were extrapolated using the two-point formula of Helgaker et al. from aug-cc-pVDZ and aug-cc-pVTZ Hartree–Fock energies and MP2 correlation energies. The CCSD(T) correction term is systematically repulsive. The final CCSD(T)/CBS stabilisation energies are large, considerably larger than previously calculated and increase in the series as follows: hexafluorobenzene (6.3 kcal mol−1), hexachlorobenzene (8.8 kcal mol−1), hexabromobenzene (8.1 kcal mol−1) and hexacyanobenzene (11.0 kcal mol−1). MP2/SDD relativistic calculations performed for all complexes mentioned and also for benzene⋯hexaiodobenzene have clearly shown that due to relativistic effects the stabilisation energy of the hexaiodobenzene complex is lower than that of hexabromobenzene complex. The decomposition of the total interaction energy to physically defined energy components was made by using the symmetry adapted perturbation treatment (SAPT). The main stabilisation contribution for all complexes investigated is due to London dispersion energy, with the induction term being smaller. Electrostatic and induction terms which are attractive are compensated by their exchange counterparts. The stacked motif in the complexes studied is very stable and might thus be valuable as a supramolecular synthon.
Starting Page	755
Ending Page	760
Page Count	6
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	9
Issue Number	6
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b615318f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	London dispersion force Fock Hartree\u2013Fock method Chemistry Hexafluorobenzene CBS Benzene City of London London MPEG-1 Audio Layer II Hexachlorobenzene Hexabromobenzene Synthon
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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