Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method

Anggraini, Yunita; Sutjahja, Inge Magdalena

Yunita Anggraini, Inge Magdalena Sutjahja

Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method

Abstract:

The Huckel method is an old fashion method to predict the molecular orbital and energies of  electrons in a conjugated molecule. Although Huckel's theory's approximations are relatively crude, its general results are still reasonable compared to the advanced computing method and experimental results for many molecules. This paper describes the Huckel calculation of biphenylene and benzo{3,4}cyclobuta{1,2-c}thiophene using the HuLis software. The benzo{3,4}cyclobuta{1,2-c}thiophene is a derivative of biphenylene, in which case one of the benzene rings is replaced by a thiophene ring. This change produces new electronic properties that are interesting to study. This work focused on calculating those molecules on energy levels diagrams, linear combination coefficient of molecular orbitals, molecular orbital shape, energy gap, resonance energy, bond-order, bond length, and charge distribution (π electron population). Besides, we calculate the harmonic oscillator measure of aromaticity (HOMA) parameter to study the Huckel method's validity.

Keywords:
Huckel; HuLis; biphenylene; benzo{3;4}cyclobuta{1;2-c}thiophene; HOMA

Issue: 2021, Volume 72, Issue 3

Pages: 198-209

Publication date: 2021/7/29

https://doi.org/10.37358/RC.21.3.8448

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This article is published under the Creative Commons Attribution 4.0 International License

Citation Styles

Cite this article as:
ANGGRAINI, Y., SUTJAHJA, I.M., Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method, Rev. Chim., 72(3), 2021, 198-209.

Vancouver
Anggraini Y, Sutjahja IM. Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method. Rev. Chim.[internet]. 2021 Mar;72(3):198-209. Available from: https://doi.org/10.37358/RC.21.3.8448

APA 6th edition
Anggraini, Y., Sutjahja, I.M. (2021). Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method. Revista de Chimie, 72(3), 198-209. https://doi.org/10.37358/RC.21.3.8448

Harvard
Anggraini, Y., Sutjahja, I.M. (2021). 'Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method', Revista de Chimie, 72(3), pp. 198-209. https://doi.org/10.37358/RC.21.3.8448

IEEE
Y. Anggraini, I.M. Sutjahja, "Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method". Revista de Chimie, vol. 72, no. 3, pp. 198-209, 2021. [online]. https://doi.org/10.37358/RC.21.3.8448

Text
Yunita Anggraini, Inge Magdalena Sutjahja,
Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method,
Revista de Chimie,
Volume 72, Issue 3,
2021,
Pages 198-209,
ISSN 2668-8212,
https://doi.org/10.37358/RC.21.3.8448.
(https://revistadechimie.ro/Articles.asp?ID=8448)
Keywords: Huckel; HuLis; biphenylene; benzo{3;4}cyclobuta{1;2-c}thiophene; HOMA

RIS
TY - JOUR
T1 - Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method
A1 - Anggraini, Yunita
A2 - Sutjahja, Inge Magdalena
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2021
VL - 72
IS - 3
SP - 198
EP - 209
UR - https://doi.org/10.37358/RC.21.3.8448
KW - Huckel
KW - HuLis
KW - biphenylene
KW - benzo{3
KW - 4}cyclobuta{1
KW - 2-c}thiophene
KW - HOMA
ER -

BibTex
@article{RevCh2021P198,
author = {Anggraini Yunita and Sutjahja Inge Magdalena},
title = {Analysis of Biphenylene and Benzo{3,4}cyclobuta{1,2-c}thiophene Molecular Orbital Structure using the Huckel Method},
journal = {Revista de Chimie},
volume = {72},
number = {3},
pages = {198-209},
year = {2021},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.21.3.8448},
url = {https://revistadechimie.ro/Articles.asp?ID=8448}
}

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