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An Evaluation of Solvent Effects on lsomerization Mechanisms in Diimide and Methylenimine

Maurizio Persico ; Istituto di Chimica Fisica dell'Universita di Pisa, Via Risorgimento 35, I-56100 Pisa, Italy
Jacopo Tomasi ; Istituto di Chimica Fisica dell'Universita di Pisa, Via Risorgimento 35, I-56100 Pisa, Italy

Sažetak

Inversional and rotational isomerization mecha'!lisms in N2H2
and CH2NH have been studied by an ab initio procedure including
in the solute hamiltonian the reaction potential of a solvent mo- .
delled as a dielectric continuum. The basic computed quantity is a
solution free energy parametrically dependent on the solute internal
coordinates. The solvent effect, mainly related to the hybridization
state of the nitrogens and to the relative orientation of their
lone pairs, in N2H2 leads to a lowering of both barriers, and to a
stabilization of the cis form with respect to trans. In CH2NH, the
inversional baorrier is increased, whereas the rotational one remains
unchanged.

Ključne riječi

Hrčak ID:

194031

URI

https://hrcak.srce.hr/194031

Datum izdavanja:

21.5.1985.

Posjeta: 530 *