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Electronic structure of benzaldehyde: A comparative study of the lowest excited singlet π* ← π and π* ← n states

✍ Scribed by S. K. Srivastava; P. C. Mishra

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
614 KB
Volume
1
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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.

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