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Kinetic stability of C 78 fullerene isomers as revealed by the bond resonance energy method
Author(s) -
Aihara JunIchi,
Sakurai Atsushi
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)74:6<753::aid-qua15>3.0.co;2-q
Subject(s) - kinetic energy , chemistry , fullerene , yield (engineering) , resonance (particle physics) , vaporization , molecule , ambient pressure , bond energy , computational chemistry , thermodynamics , organic chemistry , atomic physics , physics , quantum mechanics
Relative yields of C 78 fullerene isomers are very sensitive to He pressure in the graphite vaporization chamber. This phenomenon can be explained in terms of the bond resonance energy (BRE), a measure of kinetic stability proposed by us. It was found that the thermodynamically most stable isomer of C 78 is not kinetically very stable. Consequently, when He pressure is low, kinetically more stable isomers, rather than the lowest‐energy isomer, have a larger chance of survival. At higher He pressure, the lowest‐energy isomer is generated preferentially and so will earn a large chance of isolation. Thus, kinetic stability has a crucial influence on the yield of the various isomers in the product. A small HOMO–LUMO gap is closely related to the existence of highly reactive substructures in the molecule ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 753–760, 1999