Resonance Raman spectra for purine

Autor:	Gérard Vergoten, M. Majoube, L. Chinsky, Pierre-Yves Turpin, Ph. Millié
Rok vydání:	1995
Předmět:	Chemistry Organic Chemistry Ab initio Analytical chemistry Resonance Molecular physics Bond order Spectral line Analytical Chemistry Inorganic Chemistry symbols.namesake Normal mode Excited state symbols Raman spectroscopy Spectroscopy Excitation
Zdroj:	Journal of Molecular Structure. 355:147-158
ISSN:	0022-2860
Popis:	Resonance Raman spectra for purine and its deuterated analogues were recorded with excitation at 280, 257 and 222 nm. These were compared with the Fourier transform-Raman (FT-R) spectra in aqueous solution recorded with excitation at 1064 nm. The change in Raman intensity was interpreted from the assignment of bands to the corresponding normal modes by considering their observed and calculated wavenumbers and relative intensities. The calculated wavenumbers were obtained from a normal coordinate analysis carried out at the ab initio 3–21G level for both N7H- and N9H-purine. The resonance Raman intensities were calculated from the L−1 matrix and the change in bond order for the excited states corresponding to the lowest lying π → π∗ orbital excitations. For several modes there is agreement between observed and calculated intensities, the N7H-tautomer being considered as the major component in aqueous solution.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::572a95db42a4f431a9d4e874b1bcd078 https://doi.org/10.1016/0022-2860(95)08896-4 Zobrazit plný text záznamu Full Text from ScienceDirect