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Titolo:
ISOMERIZATION OF DEUTERATED CYCLOPROPANES - THE POSSIBILITY FOR STEREOCHEMICAL CONTROL
Autore:
BOLTON K; HASE WL; DOUBLEDAY C;
Indirizzi:
WAYNE STATE UNIV,DEPT CHEM DETROIT MI 48202 COLUMBIA UNIV,DEPT CHEM NEW YORK NY 10027
Titolo Testata:
Berichte der Bunsengesellschaft fur Physikalische Chemie
fascicolo: 3, volume: 101, anno: 1997,
pagine: 414 - 422
SICI:
0005-9021(1997)101:3<414:IODC-T>2.0.ZU;2-K
Fonte:
ISI
Lingua:
ENG
Soggetto:
THERMAL STEREOMUTATION; MOLECULAR-DYNAMICS; TRANSITION-STATE; DISSOCIATION; PARAMETERS; SURFACES; QUANTUM; MODEL; AM1;
Keywords:
CHEMICAL KINETICS; COMPUTER EXPERIMENTS; ENERGY TRANSFER; INTRAMOLECULAR VIBRATIONAL ENERGY REDISTRIBUTION; UNIMOLECULAR REACTIONS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
53
Recensione:
Indirizzi per estratti:
Citazione:
K. Bolton et al., "ISOMERIZATION OF DEUTERATED CYCLOPROPANES - THE POSSIBILITY FOR STEREOCHEMICAL CONTROL", Berichte der Bunsengesellschaft fur Physikalische Chemie, 101(3), 1997, pp. 414-422

Abstract

The direct dynamics technique, based on an AM1 semiempirical Hamiltonian modified with specific reaction path parameters, has been employedto study the constant energy and thermal isomerisation of S,S-trans-cyclopropane-1,2-d(2) and cyclopropane-1,2,3-d(3). At a classical energy of 48.25 kcal mol(-1) above the conrotatory saddle point, the dynamics is mode specific. This raises the possibility of stereochemical control in this energy regime. The sensitivity of the reaction mechanism to the character of the excited normal mode eigenvector is also apparent under thermal conditions at 695 K. Similar product branching ratiosare obtained for the d(2) and d(3) species at this temperature, when the trajectories are initialised al the conrotatory saddle point.

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Documento generato il 05/07/20 alle ore 12:15:00