Information Theory, Atoms in Molecules, and Molecular Similarity

Using information theory, it is argued that from among possible definitions of what an atom is when it is in a molecule, a particular one merits special attention. Namely, it is the atom defined by the "stockholders partitioning" of a molecule invented by Hirshfeld [(1977) Theor. Chim. Act...

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Published inProceedings of the National Academy of Sciences - PNAS Vol. 97; no. 16; pp. 8879 - 8882
Main Authors Nalewajski, Roman F., Parr, Robert G.
Format Journal Article
LanguageEnglish
Published United States National Academy of Sciences of the United States of America 01.08.2000
National Acad Sciences
National Academy of Sciences
The National Academy of Sciences
Subjects
Atoms
Atoms & subatomic particles
Charge density
Chemical bonding
Chemicals
Chemistry
Electron density
Entropy
Information theory
Ions
Molecules
Physical Sciences
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Summary:Using information theory, it is argued that from among possible definitions of what an atom is when it is in a molecule, a particular one merits special attention. Namely, it is the atom defined by the "stockholders partitioning" of a molecule invented by Hirshfeld [(1977) Theor. Chim. Acta 44, 129]. The theoretical tool used is the minimum entropy deficiency principle (minimum missing information principle) of Kullback and Liebler [(1951) Ann. Math. Stat. 22, 79]. A corresponding analysis is given of the problem of assessing similarity between molecules or pieces of molecules.
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Contributed by Robert G. Parr
ISSN:0027-8424
1091-6490
DOI:10.1073/pnas.97.16.8879