Structural stability and the low‐lying singlet and triplet states of <scp>BN</scp> ‐ <scp> <i>n</i> </scp> ‐acenes, <scp> <i>n</i> </scp> = 1

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Structural stability and the low‐lying singlet and triplet states of BN ‐ n ‐acenes, n = 1–7

Published:2022-11-14 Issue:6 Volume:44 Page:755-765
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Milanez Bruno D.¹,dos Santos Gustavo M.¹,Pinheiro Max¹,Ueno Leonardo T.¹,Ferrão Luiz F. A.¹,Aquino Adelia J. A.²,Lischka Hans³,Machado Francisco B. C.¹^ORCID

Affiliation:

1. Department of Chemistry Instituto Tecnológico de Aeronáutica (ITA) São Paulo Brazil

2. Department of Mechanical Engineering Texas Tech University Lubbock Texas USA

3. Department of Chemistry and Biochemistry Texas Tech University Lubbock Texas USA

Funder

Fundação de Amparo à Pesquisa do Estado de São Paulo

Conselho Nacional de Desenvolvimento Científico e Tecnológico

National Science Foundation

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27038

Reference69 articles.

1. Borazine: to be or not to be aromatic

2. Bond descriptors based on kinetic energy densities reveal regions of slow electrons – Another look at aromaticity

3. Is Borazine Aromatic? Unusual Parallel Behavior between Hydrocarbons and Corresponding B−N Analogues

4. Structure, Reactivity and Aromaticity of Acenes and Their BN Analogues: A Density Functional and Electrostatic Investigation

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