An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation.

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Ibon AlkortaPaul L A Popelier

Abstract

Energy profiles of seven halogen-bonded complexes were analysed with the topological energy partitioning called Interacting Quantum Atoms (IQA) at MP4(SDQ)/6-31+G(2d,2p) level of theory. Explicit interatomic electron correlation energies are included in the analysis. Four complexes combine X2 (X = Cl or F) with HCN or NH3, while the remaining three combine ClF with HCN, NH3 or N2. Each complex was systematically deformed by translating the constituent molecules along its central axis linking X and N, and reoptimising its remaining geometry. The Relative Energy Gradient (REG) method (Theor. Chem. Acc. 2017, 136, 86) then computes which IQA energies most correlate with the total energy during the process of complex formation and further compression beyond the respective equilibrium geometries. It turns out that the covalent energy (i.e., exchange) of the halogen bond, X…N, itself drives the complex formation. When the complexes are compressed from their equilibrium to shorter X…N distance then the intra-atomic energy of N is in charge. When the REG analysis is restricted to electron correlation then the interatomic correlation energy between X and N again drives the complex formation, and the complex compression is best described...Continue Reading

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Citations

Sep 10, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·José Manuel Guevara-VelaÁngel Martín Pendás
Feb 11, 2021·Journal of Computational Chemistry·Fernando Jiménez-GrávalosAlexander S Novikov
Aug 20, 2020·The Journal of Physical Chemistry. a·Steve Scheiner
Dec 1, 2021·The Journal of Physical Chemistry. a·Steve Scheiner
Feb 1, 2022·Physical Chemistry Chemical Physics : PCCP·Nemanja PavkovićMilena Petković

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Software Mentioned

IQA
MORFI
AIMAll
REG
ANANKE
MORPHY
QTAIM
GAUSSIAN16
MP4
SAPT

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