Abstract
Abstract 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
