Structure of the 2-isopropylaminoethanol isolated molecule: Conformational anal...

• Autor(es): Nunes, Sandra C. C. ; Eusébio, M. Ermelinda S. ; Jesus, A. J. Lopes ; Rosado, Mário T. S. ; Redinha, J. S.
• Data: 2008
• Identificador Persistente: http://hdl.handle.net/10316/5008
• Origem: Estudo Geral - Universidade de Coimbra
• Assunto(s): 2-Isopropylaminoethanol; Conformational analysis; Intramolecular hydrogen bonding; NBO analysis; DFT calculations
• Tipo de Documento: Artigo
• Idioma: Inglês

Descrição

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. http://www.sciencedirect.com/science/article/B6TGT-4SP3SK0-2/1/823e968aaafa83b518fa859a45fbcb50