Conformational and vibrational study of di-n-propyl and di-i-propylphosphonates by MM/QM method

A conformational search by MM/QM methods was realized for the di‐n‐propyl and di‐i‐propylphosphonates. The normal mode frequencies and corresponding vibrational assignments were examined theoretically using the hybrid functional B3LYP and the 6‐31G* basis set, and were compared with the experimental...

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Bibliographic Details
Published inInternational journal of quantum chemistry Vol. 103; no. 5; pp. 763 - 774
Main Authors Carauta, Alexandre N. M., Walkimar de M. Carneiro, José, Téllez Soto, Claudio A.
Format Journal Article
LanguageEnglish
Published Hoboken Wiley Subscription Services, Inc., A Wiley Company 2005
Subjects
conformational search
dialkylphosphonates
infrared
MM/QM
Raman
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Summary:A conformational search by MM/QM methods was realized for the di‐n‐propyl and di‐i‐propylphosphonates. The normal mode frequencies and corresponding vibrational assignments were examined theoretically using the hybrid functional B3LYP and the 6‐31G* basis set, and were compared with the experimental spectra. It was possible to arrive at an accurate spectral assignment without the utilization of scaling factors including the region between 1,200 and 850 cm−1, which is the most complicated spectral region for the assignment. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Bibliography:ArticleID:QUA20546
istex:2D08E693EF9D859384C30E012A55FFA2EDE1DC01
ark:/67375/WNG-QX4G54SK-M
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.20546