Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published October 15, 1965 | Published
Journal Article Open

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

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

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.

Attached Files

Published - MARjcp65g.pdf

Files

MARjcp65g.pdf
Files (919.3 kB)
Name Size Download all
md5:a3f16aca7fc6e30ad5a3aba350793183
919.3 kB Preview Download

Additional details

Created:
August 19, 2023
Modified:
October 18, 2023