Vibrational study of dialkylphosphonates: di-n-propyl- and di-i-propylphosphonates by semiempirical and ab initio methods
| Autor: | Vanderléa de Souza, A S Claudio Téllez, Alexandre Nelson Martiniano Carauta, Eduardo Hollauer |
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| Rok vydání: | 2004 |
| Předmět: |
Spectrophotometry
Infrared Infrared Organophosphonates Ab initio Ligands Spectrum Analysis Raman Spectral line Analytical Chemistry symbols.namesake Computational chemistry Spectroscopy Fourier Transform Infrared Instrumentation Spectroscopy Chemistry Phosphorus Fourier transform raman Carbon Atomic and Molecular Physics and Optics Oxygen Fourier transform Molecular geometry Models Chemical Spectrophotometry symbols Isopropyl Hydrogen Vibrational spectra |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 60:41-51 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/s1386-1425(03)00215-4 |
| Popis: | Fourier transform infrared and Fourier transform Raman spectra of n-C3H7 and i-C3H7 dialkylphosphonates have been obtained. Semiempirical AM1 and the ab initio orbital molecular RHF/6-31G* theories have been used to study the molecular geometry, and the harmonic vibrational spectra with the purpose to assist the experimental assignments of these compounds. An extensive discussion on the assignment of the CC, CO, PO and PO stretching is carried out based on experimental data of compounds which have the propyl and isopropyl groups, as well as comparing the vibrational spectra of propane. Most of the RHF/6-31G* and AM1 results, once applied the appropriate scaling factor, showed an excellent agreement with the experimental wavenumbers. A few calculated frequencies related to CC and CO stretching do not agree well with the experimental trends. |
| Databáze: | OpenAIRE |
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