p-Block Heterobenzenes: Recurring Features in Structural, Vibrational, Electronic and Topological Properties

Enrico Benassi; Haiyan Fan

doi:10.1016/j.molstruc.2021.131258

p-Block Heterobenzenes: Recurring Features in Structural, Vibrational, Electronic and Topological Properties

Enrico Benassi
, Haiyan Fan

Nazarbayev University

Novosibirsk State University

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

Forty heterobenzenes involving the elements in groups 13 to 16, the valence isomers of benzene and pyridine, are systematically investigated through quantum mechanical calculations, using the DFT and the MP2 theory. The main goal is to rationalise the impact of heteroatoms on the molecular geometry, 7 in-plane ring related vibrational wavenumbers, force constants, frontier Molecular Orbitals (MOs), maps of Molecular Electrostatic Potential (MEP) as well as the topologic perspectives obtained from Atom in Molecule (AIM) analysis and Electron Localization Functions (ELF). Although the overall strength of C-X bond weakens along the periodic group, the covalent binding is identified even for the 6th period heteroatoms. A stronger π bond establishes between heavier heteroatoms and Carbons. Regardless of the heteroatoms, part or all of 7 RNMs belonging to pyridine vibrational features are identified for all the heterobenzenes and their wavenumbers and force constants exhibit periodic trends.

Original language	English
Article number	131258
Journal	Journal of Molecular Structure
Volume	1245
DOIs	https://doi.org/10.1016/j.molstruc.2021.131258
Publication status	Published - Dec 5 2021

Funding

HF thanks Nazarbayev University small grant 110119FD4542 and the computational resources offered by Nazarbayev University. The Authors are grateful to the Siberian Supercomputer Centre of Institute of Computational Mathematics and Mathematical Geophysics (Russian Academy of Sciences, Novosibirsk, Russian Federation) for kindly providing the computational resources; the technical personnel of the Institute are also thanked for the assistance. HF thanks Nazarbayev University small grant 110119FD4542 and the computational resources offered by Nazarbayev University. The Authors are grateful to the Siberian Supercomputer Centre of Institute of Computational Mathematics and Mathematical Geophysics (Russian Academy of Sciences, Novosibirsk, Russian Federation) for kindly providing the computational resources; the technical personnel of the Institute are also thanked for the assistance.

Keywords

Heterobenzenes
Molecular Topology
Protonation
Quantum Chemistry
Vibrational Properties

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

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10.1016/j.molstruc.2021.131258

Cite this

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title = "p-Block Heterobenzenes: Recurring Features in Structural, Vibrational, Electronic and Topological Properties",

abstract = "Forty heterobenzenes involving the elements in groups 13 to 16, the valence isomers of benzene and pyridine, are systematically investigated through quantum mechanical calculations, using the DFT and the MP2 theory. The main goal is to rationalise the impact of heteroatoms on the molecular geometry, 7 in-plane ring related vibrational wavenumbers, force constants, frontier Molecular Orbitals (MOs), maps of Molecular Electrostatic Potential (MEP) as well as the topologic perspectives obtained from Atom in Molecule (AIM) analysis and Electron Localization Functions (ELF). Although the overall strength of C-X bond weakens along the periodic group, the covalent binding is identified even for the 6th period heteroatoms. A stronger π bond establishes between heavier heteroatoms and Carbons. Regardless of the heteroatoms, part or all of 7 RNMs belonging to pyridine vibrational features are identified for all the heterobenzenes and their wavenumbers and force constants exhibit periodic trends.",

keywords = "Heterobenzenes, Molecular Topology, Protonation, Quantum Chemistry, Vibrational Properties",

author = "Enrico Benassi and Haiyan Fan",

note = "Funding Information: HF thanks Nazarbayev University small grant 110119FD4542 and the computational resources offered by Nazarbayev University. The Authors are grateful to the Siberian Supercomputer Centre of Institute of Computational Mathematics and Mathematical Geophysics (Russian Academy of Sciences, Novosibirsk, Russian Federation) for kindly providing the computational resources; the technical personnel of the Institute are also thanked for the assistance. Funding Information: HF thanks Nazarbayev University small grant 110119FD4542 and the computational resources offered by Nazarbayev University. The Authors are grateful to the Siberian Supercomputer Centre of Institute of Computational Mathematics and Mathematical Geophysics (Russian Academy of Sciences, Novosibirsk, Russian Federation) for kindly providing the computational resources; the technical personnel of the Institute are also thanked for the assistance. Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

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N2 - Forty heterobenzenes involving the elements in groups 13 to 16, the valence isomers of benzene and pyridine, are systematically investigated through quantum mechanical calculations, using the DFT and the MP2 theory. The main goal is to rationalise the impact of heteroatoms on the molecular geometry, 7 in-plane ring related vibrational wavenumbers, force constants, frontier Molecular Orbitals (MOs), maps of Molecular Electrostatic Potential (MEP) as well as the topologic perspectives obtained from Atom in Molecule (AIM) analysis and Electron Localization Functions (ELF). Although the overall strength of C-X bond weakens along the periodic group, the covalent binding is identified even for the 6th period heteroatoms. A stronger π bond establishes between heavier heteroatoms and Carbons. Regardless of the heteroatoms, part or all of 7 RNMs belonging to pyridine vibrational features are identified for all the heterobenzenes and their wavenumbers and force constants exhibit periodic trends.

AB - Forty heterobenzenes involving the elements in groups 13 to 16, the valence isomers of benzene and pyridine, are systematically investigated through quantum mechanical calculations, using the DFT and the MP2 theory. The main goal is to rationalise the impact of heteroatoms on the molecular geometry, 7 in-plane ring related vibrational wavenumbers, force constants, frontier Molecular Orbitals (MOs), maps of Molecular Electrostatic Potential (MEP) as well as the topologic perspectives obtained from Atom in Molecule (AIM) analysis and Electron Localization Functions (ELF). Although the overall strength of C-X bond weakens along the periodic group, the covalent binding is identified even for the 6th period heteroatoms. A stronger π bond establishes between heavier heteroatoms and Carbons. Regardless of the heteroatoms, part or all of 7 RNMs belonging to pyridine vibrational features are identified for all the heterobenzenes and their wavenumbers and force constants exhibit periodic trends.

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KW - Protonation

KW - Quantum Chemistry

KW - Vibrational Properties

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p-Block Heterobenzenes: Recurring Features in Structural, Vibrational, Electronic and Topological Properties

Abstract

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Keywords

ASJC Scopus subject areas

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