TY - JOUR

T1 - p-Block Heterobenzenes:Recurring Features in Structural, Vibrational, Electronic and Topological Properties

AU - Benassi, Enrico

AU - Fan, Haiyan

N1 - 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: © 2021 Elsevier B.V.

PY - 2021/12/5

Y1 - 2021/12/5

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.

KW - Heterobenzenes

KW - Molecular Topology

KW - Protonation

KW - Quantum Chemistry

KW - Vibrational Properties

UR - http://www.scopus.com/inward/record.url?scp=85112378248&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2021.131258

DO - 10.1016/j.molstruc.2021.131258

M3 - Article

AN - SCOPUS:85112378248

VL - 1245

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

M1 - 131258

ER -