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Notizen: CNDO/S-CI-nPDQ Studies of the Solvation Effect on the UV Spectra of Pyridine N-Oxide and its Complexes with Proton

Author:
Chmurzyński, Lech, Liwo, Adam, Wawrzynów, Alicja, Tempczyk, Anna
Source:
Zeitschrift für Naturforschung 2014 v.45 no.5 pp. 719-720
ISSN:
0932-0776
Subject:
acetonitrile, cations, models, pyridines, solvents
Abstract:
Using the n-PDQ model, in which the solvent is simulated by several point dipoles and quadrupoles, we have estimated the shift of the UV bands of pyridine N-oxide (PyO), its cationic acid (PyOH⁺), and homoconjugated cation (PyOHPyO⁺) caused by the solvent (acetonitrile). We have calculated the UV spectra of both unsolvated and solvated species by the CNDO/S-CI and CNDO/S-CI-nPDQ method, respectively. We have found that all the bands of all the species under study are blue-shifted on solvation. The most significant is the shift of the long-wave π→π* bands of pyridine N-oxide.
Agid:
5218846