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Excited-State Dipole Moments and Transition Dipole Orientations of Rotamers of 1,2-, 1,3-, and 1,4-Dimethoxybenzene

Excited-State Dipole Moments and Transition Dipole Orientations of Rotamers of 1,2-, 1,3-, and 1,4-Dimethoxybenzene

Michael Schneider, Martin Wilke, Marie-Luise Hebestreit, Christian Henrichs, W Leo Meerts, Michael Schmitt

Chemphyschem. 2018 Feb 5;19(3):307-318.

PMID: 29178561

Abstract:

Rotationally resolved electronic Stark spectra of rotamers of 1,2-, 1,3-, and 1,4-dimethoxybenzene have been recorded and analyzed using evolutionary strategies. The experimentally determined dipole moments as well as the transition dipole moments are compared to the results of ab initio calculations. For the electronic ground states of the experimentally observed dimethoxybenzenes, the permanent dipole moments can be obtained from vectorial addition of the monomethoxybenzene dipole moment. However, this is not the case for the electronically excited states. This behavior can be traced back to a state mixing of the lowest electronically excited singlet states for the asymmetric rotamers. For the symmetric rotamers however, this is not valid. We discuss several possible reasons for the non-additivity of the dipole moments in the excited states of the symmetric rotamers.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP150787	1,4-Dimethoxybenzene		150-78-7	Price

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