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Theoretical study of the electron spin resonance spectra of cycloheptatrienyl

Citation

Silverstone, Harris Julian (1964) Theoretical study of the electron spin resonance spectra of cycloheptatrienyl. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechETD:etd-10082002-103423

Abstract

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The ESR spectra of the cycloheptatrienyl radical (CHT) have been studied theoretically, and the orbital degeneracy of the ground state of CHT has been decisively confirmed. The static Jahn-Teller effect and out-of-plane puckering do not occur. The spin densities have been calculated according to the prescriptions of the simple Huckel, approximate UHFLCAO-MO, Pariser-Parr and valence bond theories. The modifications of the dynamic Jahn-Teller effect and of the unusually strong coupling between the CHT molecule and the lattice through the crystal field have been discussed. The hyperfine structure of the high temperature spectra in naphthalene has been quantitatively explained, and the hyperfine structure of the low temperature spectra in naphthalene has been semi-quantitatively explained. The pi-electron contribution to the spectroscopic splitting factor, g[subscript z, subscript z], has been estimated and shown to account for the low temperature polycrystalline g-factors. The role of the spin-orbit interaction in inducing spin-lattice relaxation has been examined in the light of the strong lattice-CHT coupling.

Item Type:Thesis (Dissertation (Ph.D.))
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Unknown, Unknown
Thesis Committee:
  • Unknown, Unknown
Defense Date:1 January 1964
Record Number:CaltechETD:etd-10082002-103423
Persistent URL:http://resolver.caltech.edu/CaltechETD:etd-10082002-103423
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3978
Collection:CaltechTHESIS
Deposited By: Imported from ETD-db
Deposited On:09 Oct 2002
Last Modified:26 Dec 2012 03:04

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