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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...
Stepwise conformational cooling towards a single isomeric state in the four int...
Reva, Igor D.; Jesus, António J. Lopes; Rosado, Mário T. S.; Fausto, Rui; Eusébio, M. Ermelinda; Redinha, J. S.The present work explores the possibilities of the matrix isolation technique in the structural characterisation of highly flexible molecules. To date, most studies of this type were carried out on molecules with three or less internal degrees of freedom and a few (less than 10) possible conformations. The molecule of 1,2-butanediol has four conformationally relevant three-fold rotational axes, which can result...
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...
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