I. Binkowska, J. Koput, A. Jarczewski
Mar 30, 2008
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Influential Citations
11
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Journal
Journal of Molecular Structure
Abstract
Abstract The structure and energetics of the complexes of 4-nitrophenyl[bis(methylsulfonyl)]methane ( I ) with 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) in vacuo and in acetonitrile solvent are predicted at the MP2/cc-pVDZ level of theory. In the gas phase, the energies of possible ion-pair complexes are calculated to be −92.0 (structure 1 ), −100.4 (structure 2 ), −100.7 (structure 3 ), and −75.3 kcal mol −1 (structure 4 ), relative to the energy of the separated ions. In acetonitrile solvent, the corresponding relative energies are −109.6, −116.0, −114.8, and −105.7 kcal mol −1 . The NH–ON complex seems to be unfavorable energetically in the solid state, however, it becomes more possible in acetonitrile, as indicated by the reduced relative energy values.