RT info:eu-repo/semantics/article
T1 Rotational spectrum and intramolecular hydrogen bonding in 1,2-butanedithiol
A1 Juanes San José, Marcos
A1 Saragi, Rizalina Tama
A1 Jin, Yan
A1 Zingsheim, Oliver
A1 Schlemmer, Stephan
A1 Lesarri Gómez, Alberto Eugenio
K1 Química Física
K1 Espectroscopía, Química Física
K1 2210 Química Física
AB 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 13C and 34S monosubstituted isotopologues were additionally assigned in natural abundance for the most stable anti isomer, while only the two 34S 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 NCIPlot. 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.
PB Elsevier
SN 0022-2860
YR 2020
FD 2020
LK http://uvadoc.uva.es/handle/10324/42718
UL http://uvadoc.uva.es/handle/10324/42718
LA eng
NO Journal of Molecular Structure, Julio 2020, Volume 1211, 128080
NO Producción Científica
DS UVaDOC
RD 26-abr-2024