Research Article

Calculated Vibrational Properties of Ubisemiquinones

Table 3

Calculated and experimental frequencies of selected normal modes of . Isotope-induced frequency shifts are shown in parenthesis. Experimental Raman spectra have been obtained for in the QA and QB binding sites, and for in DCM. Calculated data are taken from Table 2(b).

ModeUnlabeled 13C 18O
CalcRamanaFTIRbCalcRamanaFTIRbCalcFTIRb

C C(s)16071605 QA  
1613 QB  
1607 (DCM)
1550(57)1556(49) QA  
1555(58) QB
1606(1)
C C(as)15231523 QA  
1532 QB  
1521 (DCM)
1458(65)
1487(36)
1456(58)
1462(70)
1521(2)
C O1491
1495
1486 QA  
1489 QB  
1489 (DCM)
14831454(37)
1458(37)
1456(30)
1462(27)
1442(41)1476(15)
1465(26)
1481(14)
1483(12)
1468(15)

a Data from resonance Raman experiments [10]. bData from FTIR experiments [8]. For 18O isotope labeling only the carbonyl oxygen atoms are labeled.