Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: Competition between σ H-bond and π stacking interaction

Prakash, Muthuramalingam; Mathivon, Kévin; Benoit, David M.; Chambaud, Gilberte; Hochlaf, Majdi

Abstract

Using first principle methodologies, we investigate the subtle competition between σ H-bond and π stacking interaction between CO 2 and imidazole either isolated, adsorbed on a gold cluster or adsorbed on a gold surface. These computations are performed using MP2 as well as dispersion corrected density functional theory (DFT) techniques. Our results show that the CO 2 interaction goes from π-type stacking into σ-type when CO 2 interacts with isolated imidazole and Au clusters or surface. The balance between both types of interactions is found when an imidazole is attached to a Au 20 gold cluster. Thus, the present study has great significance in understanding and controlling the structures of weakly-bound molecular systems and materials, where hydrogen bonding and van der Waals interactions are competing. The applications are in the fields of the control of CO 2 capture and scattering, catalysis and bio- and nanotechnologies. © 2014 the Partner Organisations.

Citation

Prakash, M., Mathivon, K., Benoit, D. M., Chambaud, G., & Hochlaf, M. (2014). Carbon dioxide interaction with isolated imidazole or attached on gold clusters and surface: Competition between σ H-bond and π stacking interaction. Physical chemistry chemical physics : PCCP, 16(24), 12503-12509. https://doi.org/10.1039/c4cp01292e

• Journal Article Type: Article
• Acceptance Date: May 6, 2014
• Online Publication Date: May 7, 2014
• Publication Date: Jun 28, 2014
• Deposit Date: Jun 29, 2018
• Publicly Available Date: Jul 20, 2018
• Journal: Physical Chemistry Chemical Physics
• Print ISSN: 1463-9076
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 16
• Issue: 24
• Pages: 12503-12509
• DOI: https://doi.org/10.1039/c4cp01292e
• Public URL: https://hull-repository.worktribe.com/output/516592
• Publisher URL: http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/C4CP01292E#!divAbstract
• Contract Date: Jul 20, 2018