The CO2 with dimethylamine reaction: ab initio predicted vibrational spectra

Autor:	M.H. Jamróz, J.Cz. Dobrowolski, Marek A. Borowiak
Rok vydání:	1999
Předmět:	Chemistry Organic Chemistry Ab initio Infrared spectroscopy Potential energy Spectral line Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Carbamic acid Computational chemistry Physical chemistry Counterpoise Dimethylamine Spectroscopy Vibrational spectra
Zdroj:	Journal of Molecular Structure. :633-637
ISSN:	0022-2860
DOI:	10.1016/s0022-2860(98)00684-x
Popis:	The IR spectra of CO 2 , dimethylamine (DMA), (DMA) 2 dimers, DMA⋯CO 2 (2 : 1) complex, dimethylcarbamic acid (DMCA), DMCA⋯DMA (1 : 1) complex, DMCA − , and DMA(H) + were calculated at the B3PW91/6-31G** level. Potential energy distribution (PED) was calculated for predicted spectra to form basis for elucidation of experimental IR data. The stabilisation energy of the studied complexes was corrected by counterpoise method.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::31b59fe395eaa287f5da377fa8d1e400 https://doi.org/10.1016/s0022-2860(98)00684-x Zobrazit plný text záznamu Full Text from ScienceDirect