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Linear and non-linear modelling techniques for the investigation of spectrum-structure relationships

Authors
  • Luinge, H.J.
  • Langoor, M.H.
  • Van Der Maas, J.H.
Type
Published Article
Journal
Analytica Chimica Acta
Publisher
Elsevier
Publication Date
Jan 01, 1997
Accepted Date
Dec 17, 1996
Volume
348
Issue
1
Pages
471–480
Identifiers
DOI: 10.1016/S0003-2670(97)00139-6
Source
Elsevier
Keywords
License
Unknown

Abstract

The hydroxyl stretching vibration is very sensitive to the structural environment of the OH group. The effect of a number of structure descriptors on the absorption maximum is investigated systematically using advanced linear and non-linear regression techniques. The band maximum of saturated aliphatic mono-hydroxy alcohols and cyclohexanols is mainly affected by the number of α- and β-C atoms, whereas for hydrogen-bonded systems the aromaticity of donor and acceptor oxygen and the ringsize of the H-bonded system are of major importance. For prediction of full OH stretching profiles best results are obtained when using rotamer distributions as structure descriptors. The assumption of a statistical rotamer distribution seems to provide contradictory effects compared to experimental data for those rotamers where sterical repulsion is dominant.

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