RT info:eu-repo/semantics/article
T1 Structure of Butyl Carbamate and of Its Water Complex in the Gas Phase
A1 Pinacho Morante, Pablo
A1 López Alonso, Juan Carlos
A1 Kisiel, Zbigniew
A1 Blanco Rodríguez, Susana
K1 Espectroscopía de rotación
K1 Quimica Fisica
K1 Quimica
K1 butyl carbamate - water
K1 Water cluster
K1 rotational spectroscopy
K1 conformational equilibria
K1 hydrogen bond
K1 microsolvation
K1 23 Química
K1 2301.13 Espectroscopia de Microondas
K1 2307 Química Física
AB The structure of butyl carbamate and of its complex with water generated in a supersonic expansion has been characterized by Fourier transform microwave spectroscopy. Up to 13 low-energy conformations of the monomer have been predicted which differ in the relative orientation of the butyl chain and the amide group. However, only three conformations have been observed experimentally. The remaining low energy conformers are expected to interconvert into the observed rotamers through collisional relaxation processes in the supersonic jet. The values of the C-O-Cα-Cβ dihedral angle observed for the two most stable conformers of butyl carbamate, with extended configurations, can be directly correlated with the values of this angle in the two experimentally observed conformers of the shorter-chain molecule, ethyl carbamate. The less stable form shows a weak C-H...O=C intramolecular hydrogen bond fromthe terminal methyl group to the carbamate C=O group, stabilizing a folded configuration. For the most stable butyl carbamate monomer the complex with one molecule of water has been observed. In that complex the water molecule attaches to the amide group in a cyclic arrangement using two hydrogen bonds. The results indicate that water does not substantially alter the conformational behavior of butyl carbamate.
PB American Chemical Societ
SN 1089-5639
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/46377
UL http://uvadoc.uva.es/handle/10324/46377
LA spa
NO The Journal of Physical Chemistry A, 2019, 123, 7983-7990
NO Producción Científica
DS UVaDOC
RD 23-abr-2024