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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 6, Number 4
April 20, 1985 

MNDO Studies on the Gas-Phase SN2 Reaction
Ikchoon Lee, Bon-Su Lee, Chang Hyun Song
The MNDO was found to be the most reliable semi-empirical SCF-MO method for the studies of SN2 reactions involving anion and neutral molecule. The results of our MNDO calculations on the SN2 reactions of CH3X + Y- → CH3Y + X- where X = H, F, Cl, CN, CH3, and Y = F, CH3 showed that the order of the leaving group ability is the reverse of the order of proton affinities. It was also found that there is no symbiosis involved in the SN2 transition state and the departure of the leaving group is relatively late in contrast to the early bond formation of the nucleophile. The Marcus equation was found to apply to the MNDO barriers and energy changes.
191 - 196
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