The Internal Relation between Quantum Chemical Descriptors and Empirical Constants of Polychlorinated Compounds.

ABSTRACT: Quantum chemical descriptors and empirical parameters are two different types of chemical parameters that play the fundamental roles in chemical reactivity and model development. However, previous studies have lacked detail regarding the relationship between quantum chemical descriptors and empirical constants. We selected polychlorinated biphenyls (PCBs) as an object to investigate the intrinsic correlation between 16 quantum chemical descriptors and Hammett constants. The results exhibited extremely high linearity for ∑ with Qxx/yy/zz, α and EHOMO based on the meta-position grouping. Polychlorinated dibenzodioxins (PCDDs) and polychlorinated naphthalenes (PCNs) congeners, as two independent compounds, validated the reliability of the relationship. The meta-substituent grouping method bet

SUBMITTER: Fei J 

PROVIDER: S-EPMC6278375 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature