Research output: Contribution to journal › Article › peer-review
p-Block Heterobenzenes:Recurring Features in Structural, Vibrational, Electronic and Topological Properties. / Benassi, Enrico; Fan, Haiyan.
In: Journal of Molecular Structure, Vol. 1245, 131258, 05.12.2021.Research output: Contribution to journal › Article › peer-review
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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 -
ID: 29278636