Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective

2015 ◽  
Vol 17 (40) ◽  
pp. 27052-27061 ◽  
Author(s):  
Zemin Wu ◽  
Chunying Rong ◽  
Tian Lu ◽  
Paul W. Ayers ◽  
Shubin Liu
Keyword(s):  
Nucleophilic Substitution ◽  
Density Functional ◽  
Theoretic Approach ◽  
Information Theoretic ◽  
Sn2 Reactions ◽  
Barrier Heights ◽  
Information Theoretic Approach ◽  
Linear Correlations

Strong linear correlations were unveiled between barrier heights of bimolecular nucleophilic substitution (SN2) reactions and quantities from the information-theoretic approach.

Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory

2019 ◽  
Vol 21 (33) ◽  
pp. 18195-18210 ◽  
Author(s):  
Donghai Yu ◽  
Thijs Stuyver ◽  
Chunying Rong ◽  
Mercedes Alonso ◽  
Tian Lu ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretic Approach ◽  
Information Theoretic ◽  
Information Theoretic Approach ◽  
Global And Local ◽  
Local Aromaticity

Examining global and local aromaticity for acenes using an information-theoretic approach and aromaticity indices provides a unique perspective for these compounds.

Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory

2017 ◽  
Vol 19 (28) ◽  
pp. 18635-18645 ◽  
Author(s):  
Donghai Yu ◽  
Chunying Rong ◽  
Tian Lu ◽  
Pratim K. Chattaraj ◽  
Frank De Proft ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretic Approach ◽  
Strong Correlations ◽  
Information Theoretic ◽  
Information Theoretic Approach

Strong correlations among aromaticity descriptors and information-theoretic quantities are unveiled, providing novel insights about aromaticity and antiaromaticity from different perspectives.

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