RT info:eu-repo/semantics/bachelorThesis
T1 Molecular modelling and rotational spectroscopy of multiconformational systems
A1 Caballero Mancebo, Elena
A2 Universidad de Valladolid. Facultad de Ciencias
K1 Enflurano
K1 Química computacional
AB The Project presented here is a spectroscopic, computational and structural study of the molecule enflurane. This molecule has been used as general anesthetic, and illustrates the advantages of using rotational spectroscopy to investigate the structural properties of molecules with multiple conformational possibilities. This study includes both computational and spectroscopic results. An extensive conformational search was conducted using molecular mechanics, and all the species were re-examined using ab initio and density functional theory calculations. The rotational spectrum has been analysed using experimental data in the region 2-18 GHz. Three conformations have been detected in the gas-phase and their rotational, centrifugal distortion and nuclear quadrupole coupling parameters have been determined. The analysis was extended to several isotopic species innatural abundance (35Cl, 37Cl and the three 13C species of the most intense conformer). Finally, the rotational data allowed determining the molecular structure of the most stable conformation. The preferred conformations of enflurane share a common C-C-O-C trans skeleton, with the chlorine atoms either in gauche (G-, G+) or trans (T) orientations.
YR 2014
FD 2014
LK http://uvadoc.uva.es/handle/10324/6112
UL http://uvadoc.uva.es/handle/10324/6112
LA eng
DS UVaDOC
RD 12-sep-2024