Collect. Czech. Chem. Commun.
1989, 54, 1203-1208
https://doi.org/10.1135/cccc19891203
Electronic spectral properties of redox coenzyme pyrroloquinoline quinone: A CNDO-CI study
Jiří Krechl, Stanislav Böhm and Josef Kuthan
Department of Organic Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6
Abstract
Electronic absorption spectra of coenzyme PQQ and its reduced form, PQQH2, were calculated by the CNDO/S-CI method. The use of 170 monoexcited configurations was found to be necessary in order to give the correct interpretation of observed UV absorption. Influence of the carboxylic group geometries on the spectra is discussed.
