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Ab initio prediction of the structure and energetics of the complexes of 4-nitrophenyl[bis(methylsulfonyl)]methane and TBD base in vacuo and acetonitrile solvent

✍ Scribed by I. Binkowska; J. Koput; A. Jarczewski

Publisher: Elsevier Science
Year: 2008
Tongue: English
Weight: 303 KB
Volume: 876
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2007.07.014

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✦ Synopsis

The structure and energetics of the complexes of 4-nitrophenyl[bis(methylsulfonyl)]methane (I) with 1,5,7-triazabicyclo[4.4.0]dec-5ene (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 À92.0 (structure 1), À100.4 (structure 2), À100.7 (structure 3), and À75.3 kcal mol À1 (structure 4), relative to the energy of the separated ions. In acetonitrile solvent, the corresponding relative energies are À109.6, À116.0, À114.8, and À105.7 kcal mol À1 . 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.

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