Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417557 | Journal of Molecular Structure: THEOCHEM | 2008 | 6 Pages |
Abstract
In this paper, a systematic exploration of all the possible conformers of 2-isopropylaminoethanol (2-IPAE) was carried out using the Density Functional Theory (B3LYP) and the 6-311++G(d,p) basis set. At this level, 66 unique conformers within a Gibbs energy range of ca. 31 kJ molâ1 were found in the potential energy surface and their geometrical and thermodynamic properties were determined and discussed. A significant molecular strain was evidenced by the dihedrals and distances between non-bonded hydrogen atoms. According to the geometrical parameters, a O-H···N hydrogen bond was found to be present in the three most stable conformers, representing 68% of the conformational composition at 298.15 K. The energetic and geometrical data derived from the DFT calculations were further complemented by a NBO analysis of the most stable conformers.
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Authors
Sandra C.C. Nunes, M. Ermelinda S. Eusébio, A.J. Lopes Jesus, Mário T.S. Rosado, J.S. Redinha,