Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Physical Chemistry Chemical Physics : PCCP
Yuezhi MaoMartin Head-Gordon

Abstract

Intermolecular interactions between radicals and closed-shell molecules are ubiquitous in chemical processes, ranging from the benchtop to the atmosphere and extraterrestrial space. While energy decomposition analysis (EDA) schemes for closed-shell molecules can be generalized for studying radical-molecule interactions, they face challenges arising from the unique characteristics of the electronic structure of open-shell species. In this work, we introduce additional steps that are necessary for the proper treatment of radical-molecule interactions to our previously developed unrestricted Absolutely Localized Molecular Orbital (uALMO)-EDA based on density functional theory calculations. A "polarize-then-depolarize" (PtD) scheme is used to remove arbitrariness in the definition of the frozen wavefunction, rendering the ALMO-EDA results independent of the orientation of the unpaired electron obtained from isolated fragment calculations. The contribution of radical rehybridization to polarization energies is evaluated. It is also valuable to monitor the wavefunction stability of each intermediate state, as well as their associated spin density profiles, to ensure the EDA results correspond to a desired electronic state. These radi...Continue Reading

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Citations

Oct 20, 2020·Angewandte Chemie·Xianxu ChuXiaoqing Zeng
Dec 24, 2020·Physical Chemistry Chemical Physics : PCCP·Srimukh Prasad VecchamMartin Head-Gordon
Dec 29, 2020·Journal of Chemical Theory and Computation·Adam GrofeJiali Gao
Sep 3, 2021·The Journal of Chemical Physics·Evgeny EpifanovskyAnna I Krylov
Oct 10, 2021·Journal of Computational Chemistry·Zhen TangPeifeng Su
Nov 26, 2021·Chemistry : a European Journal·Jenna L MillerPaul E Floreancig

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Software Mentioned

pc
IMOM
ωB97M
MP2
SAPT
ωB97X
ALMO
EDA
Chem
- EDA

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