화학공학소재연구정보센터
Chemical Physics Letters, Vol.376, No.5-6, 631-637, 2003
The electronic and vibrational structures of the vis-UV transitions in the 1,3-dicyanomethylene croconate anion in terms of CASSCF and DFT theory. The Franck-Condon analysis of 1(2)B(1)-> 1(2)A(2) and 1(2)B(1)-> 2(2)A(2) transitions
The visible and near UV absorption spectra of the 1,3-dicyanomethylene croconate anion radical are discussed in terms of density functional theory (DFT) and the complete active space (CASSCF) method employed with augmented cc-pVDZ basis set. It is shown that the three transitions 1(2)B(1) --> 2(2)A(2), 1(2)B(1) --> 2(2)B(1) and 1(2)B(1) --> 3(2)B(1) shape the absorption in the near UV region. The FC activity in the most intense 1(2)B(1) --> 2(2)A(2) near UV transition was shown to be quite modest. On the other hand the near visible absorption of the croconate derivative is shown to be due to 1(2)B(1) --> 1(2)A(2) transition accompanied by a short progression of v(5)(a(1)) = 1567 cm(-1) mode. (C) 2003 Elsevier B.V. All rights reserved.