Towards understanding metal aromaticity in different spin states: A density functional theory and information-theoretic approach analysis

2020 ◽  
Vol 761 ◽  
pp. 138065
Author(s):  
Xin He ◽  
Donghai Yu ◽  
Jingyi Wu ◽  
Bin Wang ◽  
Chunying Rong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretic Approach ◽  
Spin States ◽  
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.

scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2020 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Function Theory ◽  
Practical Importance ◽  
Density Function Theory ◽  
Catalyst Design ◽  
Reaction Pathways ◽  
Spin States ◽  
Functional Theory ◽  
Energy Science

<div>Cerium suboxide clusters have been shown to react with water to yield H<sub>2</sub>. Since reactions of metal oxides with water are of great fundamental and practical importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report complete reaction pathways for two spin-states of Ce<sub>2</sub>O<sup>–</sup> reacting with H<sub>2</sub>O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.</div>

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