Universität zu Köln

Juanes, Marcos, Saragi, Rizalina Tama ORCID: 0000-0003-4472-357X, Jin, Yan, Zingsheim, Oliver, Schlemmer, Stephan and Lesarri, Alberto (2020). Rotational spectrum and intramolecular hydrogen bonding in 1,2-butanedithiol. J. Mol. Struct., 1211. AMSTERDAM: ELSEVIER. ISSN 1872-8014

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Abstract

The jet-cooled rotational spectrum of 1,2-butanedithiol was observed in the frequency region 2-8 GHz. Two conformers were detected for the molecule, corresponding to anti- and gauche-carbon molecular skeletons, both featuring a gauche arrangement of the two thiol groups. All C-13 and S-34 monosubstituted isotopologues were additionally assigned in natural abundance for the most stable anti isomer, while only the two S-34 species were detected for the weaker gauche conformation. The structural analysis included ground-state effective structures, isotopic substitution coordinates, B3LYP-D3(BJ) density functional molecular orbital calculations and non-covalent interactions mapping with NCIPIot. The structural data confirm that the two thiol groups synchronize their orientation either parallel or antiparallel to support intramolecular S-H...S weak hydrogen bonding, reminiscent of the intramolecular hydrogen bond networks observed in adjacent alcohol groups. DFT calculations on 1,2-butanediol and 1,2-ethanedithiol offered structural comparisons with the title compound. (C) 2020 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Juanes, Marcos UNSPECIFIED UNSPECIFIED UNSPECIFIED Saragi, Rizalina Tama UNSPECIFIED orcid.org/0000-0003-4472-357X UNSPECIFIED Jin, Yan UNSPECIFIED UNSPECIFIED UNSPECIFIED Zingsheim, Oliver UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED UNSPECIFIED UNSPECIFIED Lesarri, Alberto UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-326978
DOI:	10.1016/j.molstruc.2020.128080
Journal or Publication Title:	J. Mol. Struct.
Volume:	1211
Date:	2020
Publisher:	ELSEVIER
Place of Publication:	AMSTERDAM
ISSN:	1872-8014
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language MICROWAVE-SPECTRUM; CONFORMATIONAL PROPERTIES; DIPOLE-MOMENT; SPECTROSCOPY; CONFORMERS; ETHANETHIOL; MILLIMETER; DISPERSION; COMPOUND; SELENOL Multiple languages Chemistry, Physical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/32697