Is It Possible To Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study

2019 ◽  
Vol 123 (31) ◽  
pp. 6751-6760 ◽  
Author(s):  
Jingyi Wu ◽  
Donghai Yu ◽  
Siyuan Liu ◽  
Chunying Rong ◽  
Aiguo Zhong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atoms In Molecules ◽  
Oxidation States ◽  
Theoretic Approach ◽  
Density Functional Theory Study ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Information Theoretic ◽  
Information Theoretic Approach

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.

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.

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