Information‐theoretic approach in density functional theory and its recent applications to chemical problems

2019 ◽  
Vol 10 (4) ◽  
Author(s):  
Chunying Rong ◽  
Bin Wang ◽  
Dongbo Zhao ◽  
Shubin Liu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretic Approach ◽  
Functional Theory ◽  
Information Theoretic ◽  
Information Theoretic Approach

Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study

2020 ◽  
Vol 22 (8) ◽  
pp. 4715-4730 ◽  
Author(s):  
Donghai Yu ◽  
Chunying Rong ◽  
Tian Lu ◽  
Paul Geerlings ◽  
Frank De Proft ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretic Approach ◽  
Functional Theory ◽  
Information Theoretic ◽  
Information Theoretic Approach

Benziporphyrins are versatile macrocycles exhibiting aromaticity switching behaviors.

scholarly journals Revisiting The Trapping of Noble Gases (He – Kr) By The Triatomic H3+ and Li3+ Species: A Density Functional Reactivity Theory Study

2021 ◽  
Author(s):  
Xin He ◽  
Chunna Guo ◽  
Meng Li ◽  
Shujing Zhong ◽  
Xinjie Wan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noble Gases ◽  
Noble Gas ◽  
Atomic Clusters ◽  
Theoretic Approach ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Molecular Stability ◽  
Information Theoretic Approach

Abstract Small atomic clusters with exotic stability, bonding, aromaticity and reactivity properties can be made use of for various purposes. In this work, we revisit the trapping of noble gas atoms (He – Kr) by the triatomic H3+ and Li3+ species by using some analytical tools from density functional theory, conceptual density functional theory, and the information-theoretic approach. Our results showcase that though similar in geometry, H3+ and Li3+ exhibit markedly different behaviour in bonding, aromaticity, and reactivity properties after the addition of noble gas atoms. Moreover, the exchange-correlation interaction and steric effect are key energy components in stablizing the clusters. This study also finds that the origin of the molecular stability of these species is due to the spatial delocalization of the electron density distribution. Our work provides an additional arsenal towards better understanding of small atomic clusters capturing noble gases.

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.

Sign in / Sign up

Export Citation Format

Share Document