G. Mastrantonio, M. Erben, C. Védova
Jan 31, 2005
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Influential Citations
3
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Journal
Journal of Molecular Structure
Abstract
Abstract Spectroscopic and theoretical studies were carried out for the O , O -dimethyl phosphamidothioate (DMATP) S P(OCH 3 ) 2 NH 2 molecule. Structural and vibrational calculations were performed at the HF/6-31G** and B3LYP/6-311++G** levels of approximation. Liquid FTIR as well as argon matrix FTIR spectra of diluted Ar/DMATP mixtures isolated as a matrix at cryogenic temperatures were recorded. A coexistence of different conformers was detected from FTIR spectra of heated Ar/DMATP mixtures at different temperatures ranged between 293 and 523 K with a subsequent quenching of the mixture at 14 K as a matrix. Moreover, spectral evidences of a third higher energy conformer were found. These conclusions are consistent with results obtained from theoretical calculations in that there are multiple plausible forms with C 1 symmetries. This is the first report in that could be evidence of a third high energy conformer for a phosphamidate molecule. A tentative assignment of the features observed in the Ar/matrix FTIR spectra is proposed.