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Additivity of Heats of Combustion, LCAO Resonance Energies, and Bond Orders of Conformal Sets of Conjugated Compounds

Marcus, R. A. (1965) Additivity of Heats of Combustion, LCAO Resonance Energies, and Bond Orders of Conformal Sets of Conjugated Compounds. Journal of Chemical Physics, 43 (8). pp. 2643-2654. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120827-132206413

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Abstract

The notion of "conformal sets" of aromatic and other conjugated compounds is introduced. To a good approximation, it is found that the sum of the heats of combustion of the compounds in one set equals the sum for the compounds in the other set. Similar additivity occurs for their LCAO‐calculated total π‐electron energies, LCAO bond orders and free valences. Bond lengths and dissociation energies are also considered. Conformal sets are defined in terms of their number and quality of self‐returning random walks on the atoms of the conjugated compounds. Even‐electron nonalternant and alternant compounds are included, as are, in certain cases, radicals. Some insight into the additivity for LCAO properties is obtained by relating the coefficients in LCAO secular equations to random walks and using contour integral formulas connecting LCAO properties with secular determinants


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http://dx.doi.org/10.1063/1.1697189DOIUNSPECIFIED
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Additional Information:© 1965 American Institute of Physics. Received 12 May 1965. Supported by a grant from the National Science Foundation. A portion of the research was performed during the tenure of an Alfred P. Sloan Fellowship. The writer is most indebted to Miss Mary Attermeyer for her assistance in the compilation of Table I in this paper and for helpful discussions. He greatly appreciates a number of very helpful suggestions made by Professor E. M. Loebl.
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Record Number:CaltechAUTHORS:20120827-132206413
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120827-132206413
Official Citation:Additivity of Heats of Combustion, LCAO Resonance Energies, and Bond Orders of Conformal Sets of Conjugated Compounds R. A. Marcus, J. Chem. Phys. 43, 2643 (1965), DOI:10.1063/1.1697189
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ID Code:33571
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Deposited By: Jason Perez
Deposited On:27 Aug 2012 22:51
Last Modified:26 Dec 2012 16:03

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