TY - JOUR
T1 - On the UV spectrum of cross-conjugated 2,3-diphenyl-1,3-butadiene
AU - van Walree, Cornelis
AU - van Lenthe, Joop
AU - van der Wiel, Bas
PY - 2012/3/1
Y1 - 2012/3/1
N2 - The UV spectrum of the cross-conjugated compound 2,3-diphenyl-1,3- butadiene, which can occur in both an s-gauche and s-trans conformation, is reported. The spectrum is interpreted with the use of ZINDO/S calculations and compared to the spectrum of styrene. In both conformations the difference in electronic transition energy with styrene is negligible, despite a shift in HOMO and LUMO energy. This is the consequence of the decrease of Coulomb and exchange energies by which extension of the π-system is accompanied. As such, the UV spectrum of 2,3-diphenylbutadiene, as compared to that of styrene, does not reflect extension of the π-system.
AB - The UV spectrum of the cross-conjugated compound 2,3-diphenyl-1,3- butadiene, which can occur in both an s-gauche and s-trans conformation, is reported. The spectrum is interpreted with the use of ZINDO/S calculations and compared to the spectrum of styrene. In both conformations the difference in electronic transition energy with styrene is negligible, despite a shift in HOMO and LUMO energy. This is the consequence of the decrease of Coulomb and exchange energies by which extension of the π-system is accompanied. As such, the UV spectrum of 2,3-diphenylbutadiene, as compared to that of styrene, does not reflect extension of the π-system.
UR - http://www.scopus.com/inward/record.url?scp=84857362736&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2012.01.032
DO - 10.1016/j.cplett.2012.01.032
M3 - Article
SN - 0009-2614
VL - 528
SP - 29
EP - 33
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -