Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
A Study of the Zero Field Splittings of the Lowest Excited Triplet States of Substituted Benzenes and Related Molecules by Optical Detection of Magnetic Resonance, Electron Paramagnetic Resonance, and Molecular Orbital Calculations
Shin-ichi NagaokaEdward T. HarriganMasayo NodaNoboru HirotaJiro Higuchi
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1986 Volume 59 Issue 2 Pages 355-361


The zero field splittings of a series of substituted benzenes and related molecules have been examined by means of optical detection of magnetic resonance (ODMR), electron paramagnetic resonance (EPR), and molecular orbital (MO) calculations. It is experimentally shown that D and E values vary remarkably depending on the type of molecule despite the similarlity in the molecular size. In particular, E varies from +0.038 cm−1 for phenylacetylene to −0.0597 cm−1 for aniline reflecting large differences in the spin distributions. The calculation of the zero field splittings of the molecules studied here on the basis of the Pariser-Parr-Pople-type MO’s can give the values reasonably close to those obtained experimentally with a few exceptions. On the basis of the obtained results the natures of the T1 states of substituted benzenes are characterized from the zero field splittings.

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