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ACID‐BASE EQUILIBRIA OF ELECTRONICALLY EXCITED PHENAZINE
Author(s) -
Chalvet O.,
Jaffé H. H.,
Rayez J. C.
Publication year - 1977
Publication title -
photochemistry and photobiology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.818
H-Index - 131
eISSN - 1751-1097
pISSN - 0031-8655
DOI - 10.1111/j.1751-1097.1977.tb07496.x
Subject(s) - cndo/2 , phenazine , conjugate , excited state , chemistry , singlet state , molecule , base (topology) , photochemistry , spectral line , computational chemistry , atomic physics , physics , organic chemistry , quantum mechanics , mathematics , mathematical analysis
. Using the CNDO/S method, we have studied the lowest singlet ← singlet and triplet ← singlet transition energies of phenazine and its two conjugate acids. The spectra of the conjugate acids are not well reproduced by the calculations unless a water molecule is introduced to hydrogen bond to each < N + H group. The pattern of the pK's for the acid‐base equilibria in the excited states is shown to conform with previously derived general patterns.