Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5008
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.
URI: http://hdl.handle.net/10316/5008
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
filea68ddc47a36f4135854d2fc11ddd754c.pdf338.66 kBAdobe PDFView/Open
Show full item record

Page view(s)

99
checked on Sep 17, 2019

Download(s) 50

231
checked on Sep 17, 2019

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.