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    Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions

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    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聽kJ聽mol-1 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路路路N hydrogen bond was found to be present in the three most stable conformers, representing 68% of the conformational composition at 298.15聽K. The energetic and geometrical data derived from the DFT calculations were further complemented by a NBO analysis of the most stable conformers.http://www.sciencedirect.com/science/article/B6TGT-4SP3SK0-2/1/823e968aaafa83b518fa859a45fbcb5
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