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Theoretical prediction of the Infrared and Raman spectra of O ‐ethyl S ‐2‐diisopropylaminoethylmethylphosphonothiolate
Author(s) -
Hameka Hendrik F.,
Jensen James O.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560500208
Subject(s) - raman spectroscopy , infrared , infrared spectroscopy , spectral line , chemistry , computation , molecule , basis (linear algebra) , vibrational spectrum , analytical chemistry (journal) , molecular physics , computational chemistry , physics , optics , geometry , mathematics , algorithm , quantum mechanics , organic chemistry
We have extended our computations of the structure and of the infrared and Raman spectra of methylphosphonates and related compounds to the O ‐ethyl S ‐2‐diisopropylaminoethylmethylphosphonothiolate molecule (we abbreviate the name to ESD). We have computed the optimized geometry and the vibrational infrared and Raman frequencies of ESD by means of the Guassian 92 Program Package using 6–31 G * basis sets. We assign the vibrational frequencies and we correct each frequency by multiplying it with a previously derived 6–31 G * correction factor. The result is a computer‐generated prediction of the IR and Raman spectra of ESD . The agreement between our theoretical predictions and the experimental IR spectrum of ESD is surprisingly good. © 1994 John Wiley & Sons, Inc.