Information distance approach to Hammond postulate

✍ Scribed by Roman F. Nalewajski; Elżbieta Broniatowska

• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 209 KB
• Volume: 376
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(03)00915-1

✦ Synopsis

The entropy deficiencies of the Information Theory are used to measure the information ÔdistanceÕ between the electron densities of the transition-state complex in collinear atom exchange reactions and the corresponding Ôpro-molecularÕ densities obtained from electron distributions of the reaction substrates and products. These quantities are used to probe similarities between electronic structures of the transition-state complex and those of the dissociation subsystems for the forward (products) and reverse (substrates) reactions, thus providing entropic criteria of a degree of closeness of the transition-state configuration relative to substrates and products. The electronic and geometric components of such information-theoretic distances are separated and discussed. They both satisfy the qualitative implications of the Hammond postulate.