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

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

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 empirica...

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Bibliographic Details
Main Authors: Jiangchi Fei, Qiming Mao, Lu Peng, Tiantian Ye, Yuan Yang, Shuang Luo
Format: Article
Language:English
Published: MDPI AG 2018-11-01
Series:Molecules
Subjects:
quantum chemical descriptor
Hammett constant
meta-position
prediction model
Online Access:https://www.mdpi.com/1420-3049/23/11/2935

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