THE APPLICATION OF QUANTUM-CHEMICAL AND STATISTICAL TECHNIQUE IN DEVELOPING QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS FOR THE PHOTOHYDROLYSIS QUANTUM YIELDS OF SUBSTITUTED AROMATIC HALIDES
Jw. Chen et al., THE APPLICATION OF QUANTUM-CHEMICAL AND STATISTICAL TECHNIQUE IN DEVELOPING QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS FOR THE PHOTOHYDROLYSIS QUANTUM YIELDS OF SUBSTITUTED AROMATIC HALIDES, Chemosphere (Oxford), 37(6), 1998, pp. 1169-1186
Based on the nature of the carbon-halogen bond to be broken and the ha
logen atoms to be replaced in photohydrolysis reactions, the method of
factor analysis and cluster analysis was used to group 45 substituted
aromatic halides into three clusters. 20 compounds are grouped in Clu
ster A, which are characterized as substituted bromobenzenes and iodob
enzenes. 17 compounds belong to Cluster B, which are characterized as
substituted chlorobenzenes; and 8 compounds are grouped in Cluster C,
which are characterized as substituted fluorobenzenes. Based on the gr
ouping and the use of quantum chemical descriptors derived from PM3 Ha
miltonian, 28 Quantitative Structure-Property Relationships (QSPR) for
photohydrolysis quantum yields are obtained. It was shown from these
equations that the significant quantum chemical descriptors governing
photolysis quantum yields of the three clusters are different from eac
h other. (C)1998 Elsevier Science Ltd. All rights reserved.