TY - JOUR
T1 - Time-dependent density functional theory simulation of UV/visible absorption spectra of zirconocene catalysts
AU - Cavillot, Valérie
AU - Champagne, Benoît
PY - 2002/3/18
Y1 - 2002/3/18
N2 - The UV/visible absorption spectra of rac-Et(Ind)2ZrC12, rac-Et(Ind)2ZrMeC1, rac-Et(Ind)2Zr(Me)2, and the [rac-Et(Ind)2ZrMe-C2H4]+ complex, have been simulated by using the TDDFT technique within the adiabatic approximation and by using several basis sets and XC functionals. Hybrid XC functionals (B3LYP, B3P86 and mPW1PW91) turn out to reproduce fairly well the essential features of the experimental spectra which originate from ligand to metal charge transfer transitions. The comparison between the simulated and recorded UV/visible absorption spectra appears therefore as a promising technique for assigning the structure of reaction intermediates in zirconocene polymerization.
AB - The UV/visible absorption spectra of rac-Et(Ind)2ZrC12, rac-Et(Ind)2ZrMeC1, rac-Et(Ind)2Zr(Me)2, and the [rac-Et(Ind)2ZrMe-C2H4]+ complex, have been simulated by using the TDDFT technique within the adiabatic approximation and by using several basis sets and XC functionals. Hybrid XC functionals (B3LYP, B3P86 and mPW1PW91) turn out to reproduce fairly well the essential features of the experimental spectra which originate from ligand to metal charge transfer transitions. The comparison between the simulated and recorded UV/visible absorption spectra appears therefore as a promising technique for assigning the structure of reaction intermediates in zirconocene polymerization.
UR - http://www.scopus.com/inward/record.url?scp=0037128393&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(02)00161-6
DO - 10.1016/S0009-2614(02)00161-6
M3 - Article
AN - SCOPUS:0037128393
SN - 0009-2614
VL - 354
SP - 449
EP - 457
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -