Towards an Understanding of Halide Interactions with the Carbonyl-Containing Molecule CH3CHO

被引：9

作者：

Corkish, Timothy R. ^{[1
]}

Haakansson, Christian T. ^{[1
]}

Watson, Peter D. ^{[1
]}

Robinson, Hayden T. ^{[1
]}

McKinley, Allan J. ^{[1
]}

Wild, Duncan A. ^{[1
]}

机构：

[1] Univ Western Australia, Sch Mol Sci, Crawley, WA 6009, Australia

来源：

CHEMPHYSCHEM | 2021年 / 22卷 / 13期

基金：

新加坡国家研究基金会; 澳大利亚研究理事会;

关键词：

noncovalent interactions; electronic structure; photoelectron spectroscopy; halides; ab initio calculations; PHOTOELECTRON-SPECTROSCOPY; BASIS-SETS; INFRARED-SPECTROSCOPY; RATE COEFFICIENTS; CHLORINE ATOMS; AMBIENT LEVELS; BROMINE ATOMS; CL ATOMS; ACETALDEHYDE; FORMALDEHYDE;

D O I：

10.1002/cphc.202100180

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The anion photoelectron spectra of Cl-...CD3CDO, Cl-...(CD3CDO)(2), (BrCH3CHO)-C-..., and I-...CH3CHO are presented with electron stabilisation energies of 0.55, 0.93, 0.48, and 0.40 eV, respectively. Optimised geometries of the singly solvated species featured the halide appended to the CH3CHO molecule in-line with the electropositive portion of the C=O bond and having binding energies between 45 and 52 kJ mol(-1). The doubly solvated Cl-...(CH3CHO)(2) species features asymmetric solvation upon the addition of a second CH3CHO molecule. Theoretical detachment energies were found to be in excellent agreement with experiment, with comparisons drawn between other halide complexes with simple carbonyl molecules.

引用

页码：1316 / 1320

页数：5

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