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thematic Division: Theoretical and Computational alchemy. __________________________________________________________ Subdivision: Quantum Chemistry. catalogue Code of Publication: q3v1 Full Paper Received 28 September, 1998 Thematic tier: Quantum-Chemical Study of the Reactions of Elimination, Addition and Substitution. Part I. AB INITIO scan OF E2 AND SN2 REACTIONS OF F- WITH CHLOROCYCLOALKANES. © Svetlana A. Appolonova,1 Lyudmila V. Ermolaeva,1 Vitaly V. Plemenkov,2*+ and Alexander I. Konovalov1 A.E. Arbuzov Institute of Organic and Physical Chemistry of Kazan scientific Centre of Russian Academy of Sciences. Arbuzov St., 8. Kazan 420088. Russia. Fax: +7 (8432) 752-253; e-mail: jess@glass.ksu.ras.ru 2 Department of Organic Chemistry. Kazan State medical checkup University. Butlerova St., 49. Kazan 420012. Russia. Tel.: +7 (8432) 389-744; Fax: +7 (8432) 360-393 ____________________________________________ *Leader of the thematic course; + synonymic author Keywo rds: E2 elimination, SN2 substitution, chlorocycloalkanes, transition state, ion-dipole complexes.

1 Abstract With the use of ab initio quantum-chemical calculations (6-31(+)G*//HF/6-31(+)G* level) E2 and SN2 reactions pass been investigated for the interactions of fluoride anion with chlorocyclopropane and chlorocyclobutane. The transition states of E2(anti), E2(syn) and SN2 processes were localized. It has been found, that for chlorocyclopropane the barrier of syn-elimination is only 3.5 kcal?mol-1 higher(prenominal) than the barrier of anti-elimination, whereas the disparity for chlorocyclobutane is 8.09 kcal?mol-1. These values are much less, than in the case of chlorocyclopent ane (?E2(anti)-E2(syn)= 13.8 kcal?mol-1) and! chlorocyclohexane (18.7 kcal?mol-1). Thus, the declension of the size of the cycle causes a huge reduction of push residuum between E2(anti)and E2(syn)-transition states. At the same time, the energy difference between SN2 and E2(anti) transition states in this...If you fatality to get a full essay, order it on our website: OrderEssay.net

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