![TEORETIChESKAYa OCENKA KISLOTNOY SILY I KVANTOVO-HIMIChESKIY RASChET MOLEKUL 2-METILENBICIKLO[2,2,1]GEPTENA-5 I 2-(BICIKLO[2,2,1]GEPTAN)PROPENA METODOM AB INITIO](/upload/21232f297a57a5a743894a0e4a801fc3/journals/cover/95166a87c76a31158ddbba941da1ca51.jpeg)
For the first time it is executed quantum chemical calculation of a molecule of 2-methylenbicyclo[2,2,1]gepten-5 and 2-(bicyclo[2,2,1]geptan)propen method MNDO with optimization of geometry on all parameters. The optimized geometrical and electronic structure of this connection is received. Acid force of 2-methylenbicyclo[2,2,1]gepten-5 and 2-(bicyclo[2,2,1]geptan)propen is theoretically appreciated. It is established, than it to relate to a class of very weak H-acids (pKa=+33, where pKa-universal index of acidity).
квантово-химический расчет, метод AB INITIO, 2-метиленбицикло[2,2,1]гептен-5, 2-(бицикло[2,2,1]гептан)пропена,, кислотная сила, quantum chemical calculation, method AB INITIO, 2-methylenbicyclo[2,2,1]gepten-5, 2-(bicyclo[2,2,1]geptan)propen, acid strength
1. Dzh Kennedi. Kationnaya polimerizaciya olefinov. Izd-vo «Mir»- M., 1978. - 431 s.
2. M.W. Shmidt, K.K. Baldrosge, J.A. Elbert, M.S. Gordon, and anothers General Atomic and Molecular Electronic Structure Systems. J. Comput. Chem. №14. R. 1347-1363, 1993
3. B.M. Bode and M.S. Gordon. MacMolPlt: A Graphical User Interface for GAMESS. J. Molec. Graphics. №16. R. 133-138, 1998.
4. V.A. Babkin, R.G. Fedunov, K.S. Minsker. and anothers. Oxidation communication, 2002,№1, 25, 21-47.
5. V. A. Babkin, D. S. Andreev, O. V. Savchenko, S. N. Rusanova, G. E. Zaikov. Kvantovo-himicheskiy raschet molekuly biciklo[3, 1, 0]geksana metodom AB INITIO. Vestn. Kazan. tehnol. un-ta. T. 15, №13, s. 109-110, 2012
6. V. A. Babkin, D. S. Andreev, O. V. Savchenko, S. N. Rusanova, G. E. Zaikov Kvantovo-himicheskiy raschet molekuly biciklo[4, 1, 0]geptana metodom AB INITIO. Vestn. Kazan. tehnol. un-ta. T. 15, №13, s. 111-112, 2012
7. V. A. Babkin, D. S. Andreev, S. E. Karpushova, S. N. Rusanova, G. E. Zaikov. Kvantovo-himicheskiy raschet molekuly biciklo[5, 1, 0]oktana metodom AB INITIO. Vestn. Kazan. tehnol. un-ta. T. 15, №13, s. 113-114, 2012
8. V. A. Babkin, D. S. Andreev, V. Yu. Dmitriev, N. E. Temnikova, G. E. Zaikov. Kvantovo-himicheskiy raschet molekuly biciklo[6, 1, 0]nonana metodom AB INITIO. Vestn. Kazan. tehnol. un-ta. T. 15, №13, s. 115-116, 2012
9. 9. V. A. Babkin, D. S. Andreev, V. Yu. Dmitriev, L. E. Kuznecova, G. E. Zaikov. Kvantovo-himicheskiy raschet molekuly biciklo[10, 1, 0]tridekana metodom AB INITIO. Vestn. Kazan. tehnol. un-ta. T. 15, №13, s. 117-118, 2012
