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|Title:||Structure of Isolated 1,4-Butanediol: Combination of MP2 Calculations, NBO Analysis, and Matrix-Isolation Infrared Spectroscopy||Authors:||Jesus, A. J. Lopes
Rosado, Mário T. S.
Eusébio, M. Ermelinda S.
Redinha, J. S.
|Issue Date:||22-May-2008||Publisher:||American Chemical Society||Citation:||The Journal of Physical Chemistry A. 112:20 (2008) 4669-4678||Abstract:||Theoretical calculations at the MP2 level, NBO and AIM analysis, and matrix-isolation infrared spectroscopy have been used to investigate the structure of the isolated molecule of 1,4-butanediol (1,4-BDO). Sixty-five structures were found to be minima on the potential energy surface, and the three most stable forms are characterized by a folded backbone conformation leading to the formation of an intramolecular H-bond. To better characterize the intramolecular interactions and particularly the hydrogen bonds, natural bond orbital analysis (NBO) was performed for the four most stable conformers, and was further complemented with an atoms-in-molecules (AIM) topological analysis. Infrared spectra of 1,4-BDO isolated in low-temperature argon and xenon matrixes show a good agreement with a population-weighted mean theoretical spectrum, and the spectral features of the conformers expected to be trapped in the matrixes were observed experimentally. Annealing the xenon matrix from 20 to 60 K resulted in significant spectral changes, which were interpreted based on the barriers to intramolecular rotation. An estimation of the intramolecular hydrogen bond energy was carried out following three different methodologies.||URI:||http://hdl.handle.net/10316/10486||ISSN:||1089-5639||DOI:||10.1021/jp7116196||Rights:||openAccess|
|Appears in Collections:||FFUC- Artigos em Revistas Internacionais|
FCTUC Química - Artigos em Revistas Internacionais
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