Collect. Czech. Chem. Commun. 1989, 54, 1203-1208

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


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.