ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Photochromic spironaphthoxazines and their open merocyanine forms were studied via semiempirical Hartree-Fock SCF quantum chemical calculations. The most stable of the merocyanine isomers were found to have a cis-trans-cis conformation and the zwitterionic form is, generally, more stable than is the quinoidal tautomer. The calculated activation energy for the thermal bleaching reaction is in good agreement with the experimental one.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560420424
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