Document Type

Journal Article

Publication Title

ChemPhysChem

Volume

24

Issue

7

PubMed ID

36504309

Publisher

Wiley

School

School of Science

RAS ID

54107

Funders

Australian Research Council / Faculty of Science at the University of Western Australia / Research Training Program (RTP) / Australian Government / UWA Dean's Excellence in Science PhD Scholarship / Center for Materials Crystallography at Aarhus University in Denmark / Danish National Research Foundation (DNRF93)

Grant Number

ARC Number : LE110100093

Grant Link

http://purl.org/au-research/grants/arc/LE110100093

Comments

Robinson, H. T., Haakansson, C. T., Corkish, T. R., Watson, P. D., McKinley, A. J., & Wild, D. A. (2023). Hydrogen bonding versus halogen bonding: Spectroscopic investigation of gas-phase complexes involving bromide and chloromethanes. ChemPhysChem, 24(7), Article e202200733. https://doi.org/10.1002/cphc.202200733

Abstract

Hydrogen bonding and halogen bonding are important non-covalent interactions that are known to occur in large molecular systems, such as in proteins and crystal structures. Although these interactions are important on a large scale, studying hydrogen and halogen bonding in small, gas-phase chemical species allows for the binding strengths to be determined and compared at a fundamental level. In this study, anion photoelectron spectra are presented for the gas-phase complexes involving bromide and the four chloromethanes, CH3Cl, CH2Cl2, CHCl3, and CCl4. The stabilisation energy and electron binding energy associated with each complex are determined experimentally, and the spectra are rationalised by high-level CCSD(T) calculations to determine the non-covalent interactions binding the complexes. These calculations involve nucleophilic bromide and electrophilic bromine interactions with chloromethanes, where the binding motifs, dissociation energies and vertical detachment energies are compared in terms of hydrogen bonding and halogen bonding.

DOI

10.1002/cphc.202200733

Creative Commons License

Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License
This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 4.0 License.

 
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