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  • 1
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: VE-PPP, CNDO/2, and CNDO/s-CI methods have been used to investigate the electronic spectrum and structure of benzaldehyde. Electronic charge distributions and bond orders in the ground and lowest excited singlet π* ← π and π* ← n states of the molecule have been studied. The molecule has been shown to be nonplanar in the lowest π* ← n excited singlet state, in agreement with the conclusions drawn from the study of vibrational spectra. Dipole moments in both excited states have been shown to be larger than the ground-state value. Thus, the ambiguity in the experimental result for the π* ← π n excited singlet state dipole moment has been resolved. It has been shown that the n orbital is mainly localized on the CHO group. Furthermore, charge distributions, dipole moments, and molecular geometries are shown to be very different in the excited singlet π* ← π and π* ← n states.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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