Abstract:
:The ion-pair S(N)2 reaction LiNCS + CH3F with two mechanisms, inversion and retention, was investigated at the MP2(full)/6-311+G**//HF/6-311+G** level in the gas phase and in acetone solution. All HF-optimized structures were confirmed by vibrational frequency analysis. Based on IRC analyses, eight possible reaction pathways in the title reaction are proposed. The inversion mechanism through a six-membered-ring transition-state structure is the most favorable. Methyl thiocyanate should form preferentially in the gas phase and the more stable methyl isothiocyanate will be the main product in CH3COCH3. The retardation of the reaction in CH3COCH3 solution was attributed to the differences in the solvation free energies in the separated reactants and transition structures. All of the theoretical results are consistent with the experiment.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Ren Y,Li M,Wong NB,Chu SYdoi
10.1007/s00894-005-0016-8subject
Has Abstractpub_date
2006-01-01 00:00:00pages
182-9issue
2eissn
1610-2940issn
0948-5023journal_volume
12pub_type
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