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The computational study of the complex between 4-nitrophenyl[bis(methylsulfonyl)]methane and TBD base in acetonitrile and tetrahydrofuran solution

โœ Scribed by Iwona Binkowska; Jacek Koput; Arnold Jarczewski


Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
203 KB
Volume
929
Category
Article
ISSN
0022-2860

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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 calcul

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Intermolecular interactions in a synthesized C-acid, 4-nitrophenyl[bis(ethylsulfonyl)]methane have been analysed and its structure determined by X-ray diffraction. The molecular packing in the crystal is governed by CH. . .O. The dimensions of the hydrogen bonds and the shortest non-bonded distances