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CNDO Calculation and Homo Repulsive Bond Order of Aromatics
Author(s) -
Chen Cheng
Publication year - 1983
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.198300004
Subject(s) - chemistry , cndo/2 , anthracene , dipole , naphthalene , computational chemistry , bond order , order (exchange) , reactivity (psychology) , ionization , bond length , molecule , organic chemistry , medicine , ion , alternative medicine , finance , pathology , economics
The author et al . has recently developed a s‐p separation model CNDO‐MO method. Naphthalene, anthracene and their derivatives including CI and CH 3 substituted functional groups have been selected for the MO calculation. The computational results of both the ionization potentials and the dipole moments are compatible with current experimental values. We here introduce a concept of the HOMO repulsive bond order ( P p (HOMO) µv ). Then it is calculated in addition to repulsive bond order ( P p µv ) developed previously in this work. The result shows that both HOMO eigenvalues and the P p (HOMO) µv are the useful and powerful quantities for the predictions of reactivity and positional selectivity of the Diets Alder reaction.