A combined spectroscopic and theoretical study of propofol[middle dot](H(2)O)(3) |
| |
Authors: | Iker León Emilio J Cocinero Judith Millán Anouk M Rijs Imanol Usabiaga Alberto Lesarri Fernando Castaño José A Fernández |
| |
Affiliation: | Dpto. de Qui?mica Fi?sica, Facultad de Ciencia y Tecnologi?a, Universidad del Pai?s Vasco-UPV∕EHU, B[ordinal indicator, masculine] Sarriena s∕n, Leioa 48940, Spain. |
| |
Abstract: | Propofol (2,6-di-isopropylphenol) is probably the most widely used general anesthetic. Previous studies focused on its complexes containing 1 and 2 water molecules. In this work, propofol clusters containing three water molecules were formed using supersonic expansions and probed by means of a number of mass-resolved laser spectroscopic techniques. The 2-color REMPI spectrum of propofol[middle dot](H(2)O)(3) contains contributions from at least two conformational isomers, as demonstrated by UV/UV hole burning. Using the infrared IR/UV double resonance technique, the IR spectrum of each isomer was obtained both in ground and first excited electronic states and interpreted in the light of density functional theory (DFT) calculations at M06-2X/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels. The spectral analysis reveals that in both isomers the water molecules are forming cyclic hydrogen bond networks around propofol's OH moiety. Furthermore, some evidences point to the existence of isomerization processes, due to a complicated conformational landscape and the existence of multiple paths with low energy barriers connecting the different conformers. Such processes are discussed with the aid of DFT calculations. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|