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Conformational Cooling Dynamics in Matrix-Isolated 1,3-Butanediol
Rosado, Mário T. S.; Jesus, António J. Lopes; Reva, Igor D.; Fausto, Rui; Redinha, José S.The complete conformational space of monomeric 1,3-butanediol has been characterized theoretically, and 73 unique stable conformers were found at the MP2/6-311++G(d,p) level. These were classified into nine families whose members share the same heavy atom backbone configurations and differ in the hydrogen atom orientations. The first and third most populated backbone families are governed by the formation of an...
Conformational study of erythritol and threitol in the gas state by density fun...
Jesus, António J. Lopes; Tomé, Luciana I. N.; Rosado, Mário Túlio S.; Leitão, M. Luísa P.; Redinha, José S.Density functional theory calculations using the B3LYP functional and the 6-311++G(d,p) basis set were carried out on the isolated molecules of erythritol and L-threitol. For the meso isomer, a relatively large number of conformers have to be considered to describe the gas state structure. The lowest energy conformer is characterized by the establishment of a strong intramolecular H-bond between the two termina...
Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combinatio...
Jesus, A. J. Lopes; Rosado, Mário T. S.; Leitão, M. Luísa P.; Redinha, José S.Density functional theory (Becke3LYP/6-311++G**) conformational analysis was carried out for all positional butanediol isomers. Taking into account the relative populations of the most stable conformers at 298.15 K, the weighted mean enthalpies of each butanediol isomer in the gas state were computed. Combining these results with the experimental values for the enthalpies of vaporization at 298.15 K, an estimat...
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