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Numerical Self-consistent Reaction Field Study of Intramolecular Charge Transfer in P-(dimethylamino)-benzonitrile by Peter Gedeck; Siegfried Schneider is a Materials Science article available to read on EtoBox.

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The numerical self-consistent reaction field (SCRF) implementation of the semiempirical program package VAMP 5.5 a?lows to include the solute-solvent interaction in the iterative solution of the Hartree-Fock equations. In going beyond the widely applied Onsager model, the solvent cavity is thereby approximated by a polyhedral, carrying a charge density proportional to the gradient of the molecular potential at the cavity surface due to the charge distribution in the solute molecule. The method was modified to allow the calculation of absorption and emission spectra using a nonequilibrium description of solvation. With this approach, the free enthalpy of solzration can easily be divided into the contribution originating from ultrafast electronic polarisation and from slower orientational relaxation. The newly developed program was applied to the problem of dual fluorescence of p-( dimethylamino) -benzonitrile (p-DMABN). It was found that planarisation of the amino group leads to a stabilisation of the polar excited state independently of the assumed torsional angle 9. In stilvents, that are more polar than ðyl&her (E= 4.335), rotation of the planar dimethylamino group connected with

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Author

Peter Gedeck; Siegfried Schneider

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 1010-6030)

Published

1997

Language

EN

Field

Materials Science (Physical Sciences)