Density function theory (DFT) calculated infrared absorption spectra for nitrosamines.

S Wallace, S G Lambrakos, L Massa

Water science and technology : a journal of the International Association on Water Pollution Research 2019 Nov

filter terms:

Absorption spectra within the infrared (IR) range of frequencies for nitrosamines in water are calculated using density function theory (DFT). Calculated in this study, are the IR spectra of C2H6N2O, C4H10N2O, C6H14N2O, C4H8N2O, C3H8N2O, and C8H18N2O. DFT calculated absorption spectra corresponding to vibration excited states of these molecules in continuous water background can be correlated with additional information obtained from laboratory measurements. The DFT software Gaussian was used for the calculations of excited states presented here. This case study provides proof of concept, viz., that such DFT calculated spectra can be used for their practical detection in environmental samples. Thus, DFT calculated spectra may be used to construct templates, for spectral-feature comparison, and thus detection of spectral-signature features associated with target materials.

Citation

S Wallace, S G Lambrakos, L Massa. Density function theory (DFT) calculated infrared absorption spectra for nitrosamines. Water science and technology : a journal of the International Association on Water Pollution Research. 2019 Nov;80(10):1967-1974