Universität zu Köln

Mar Quesada-Moreno, Maria, Fatima, Mariyam, Medel, Robert, Perez, Cristobal and Schnell, Melanie (2022). Sniffing out camphor: the fine balance between hydrogen bonding and London dispersion in the chirality recognition with alpha-fenchol. Phys. Chem. Chem. Phys., 24 (21). S. 12849 - 12860. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

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Abstract

Binary complexes between the chiral monoterpenoids camphor and alpha-fenchol were explored with vibrational and rotational jet spectroscopy as well as density functional theory in order to explore how chirality can influence the binding preferences in gas-phase complexes. The global minimum structures of the two diastereomers were assigned. It is found that chirality recognition leads to different compromises in the fine balance between intermolecular interactions. While one isomer features a stronger hydrogen bond, the other one is more tightly arranged and stabilized by larger London dispersion interactions. These new spectroscopic results help understand the influence of chirality in molecular aggregation and unveil the kind of interactions involved between a chiral alcohol and a chiral ketone with large dispersion contributions.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Mar Quesada-Moreno, Maria UNSPECIFIED UNSPECIFIED UNSPECIFIED Fatima, Mariyam UNSPECIFIED UNSPECIFIED UNSPECIFIED Medel, Robert UNSPECIFIED UNSPECIFIED UNSPECIFIED Perez, Cristobal UNSPECIFIED UNSPECIFIED UNSPECIFIED Schnell, Melanie UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-684391
DOI:	10.1039/d2cp00308b
Journal or Publication Title:	Phys. Chem. Chem. Phys.
Volume:	24
Number:	21
Page Range:	S. 12849 - 12860
Date:	2022
Publisher:	ROYAL SOC CHEMISTRY
Place of Publication:	CAMBRIDGE
ISSN:	1463-9084
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language DENSITY-FUNCTIONAL THERMOCHEMISTRY Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/68439