Balancing Donor-Acceptor and Dispersion Effects in Heavy Main Group Element π Interactions: Effect of Substituents on the Pnictogen⋅⋅⋅π Arene Interaction

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Małgorzata KrasowskaAlexander A Auer

Abstract

High-level ab initio calculations using the DLPNO-CCSD(T) method in conjunction with the local energy decomposition (LED) were performed to investigate the nature of the intermolecular interaction in bismuth trichloride adducts with π arene systems. Special emphasis was put on the effect of substituents in the aromatic ring. For this purpose, benzene derivatives with one or three substituents (R=NO2 , CF3 , OCHO, OH, and NH2 ) were chosen and their influence on donor-acceptor interaction as well as on the overall interaction strength was examined. Local energy decomposition was performed to gain deeper insight into the composition of the interaction. Additionally, the study was extended to the intermolecular adducts of arsenic and antimony trichloride with benzene derivatives having one substituent (R=NO2 and NH2 ) in order to rationalize trends in the periodic table. The analysis of natural charges and frontier molecular orbitals shows that donor-acceptor interactions are of π→σ* type and that their strength correlates with charge transfer and orbital energy differences. An analysis of different bonding motifs (Bi⋅⋅⋅π arene, Bi⋅⋅⋅R, and Cl⋅⋅⋅π arene) shows that if dispersion and donor-acceptor interaction coincide as the donor...Continue Reading

References

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Citations

Apr 30, 2020·Physical Chemistry Chemical Physics : PCCP·Ana-Maria FritzscheMichael Mehring
Jul 1, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Olatz Larrañaga, Abel de Cózar
May 20, 2020·Chemistry : a European Journal·Jacqueline Ramler, Crispin Lichtenberg
Jan 1, 2020·Inorganic Chemistry·Jacqueline RamlerCrispin Lichtenberg
Aug 4, 2021·Chemistry : a European Journal·Eduardo SchiavoAlexander A Auer

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Methods Mentioned

BETA
nuclear
NMR
Nuclear magnetic resonance

Software Mentioned

DLPNO
CC
Orca
M06
DFT
SAPT

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