Dibenzo-p-dioxin. Twisted and puckered excited state molecular geometries

Abstract

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UV polarisation spectroscopy of 1,4-diethynylbenzene

“…Quantum chemical CAM-B3LYP, TD-CAM-B3LYP [33], CIS [34] and CIS(D) [35,36] calculations were performed with the Gaussian16 software package [31,37], using the basis set AUG-cc-pVTZ [38,39]. We have recently applied CAM-B3LYP and TD-CAM-B3LYP with success for a number of conjugated compounds [30,40], and the CIS(D) method was recommended by Grimme and Izgorodina [41] for prediction of the 0-0 excitation energies of organic chromophores, including DEB.…”