THEORETICAL PREDICTION OF THE INFRARED AND RAMAN-SPECTRA OF O-ETHYL S-2-DIISOPROPYLAMINOETHYLMETHYLPHOSPHONOTHIOLATE

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 6-31G basis sets. We assign the vibrational frequencies and we correct each frequency by multiplying it with a previously derived 6-31G 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. (C) 1994 John Wiley & Sons, Inc .