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Title: Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions
Authors: Nunes, Sandra C. C. 
Eusébio, M. Ermelinda S. 
Jesus, A. J. Lopes 
Rosado, Mário T. S. 
Redinha, J. S. 
Keywords: 2-Isopropylaminoethanol; Conformational analysis; Intramolecular hydrogen bonding; NBO analysis; DFT calculations
Issue Date: 1-Sep-2008
Citation: Journal of Molecular Structure: THEOCHEM. In Press, Corrected Proof:
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 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···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.
DOI: 10.1016/j.theochem.2008.05.028
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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