Structures and conformational dynamics of trans- and cis-Crotonaldehyde (cas 123-73-9)s in excited electronic states: A quantum-chemical study

Add time:09/24/2019    Source:sciencedirect.com

For trans- and cis-crotonaldehydes CH3CHCHCHO in the triplet and singlet lowest excited electronic states of n,π* and π,π* types, the geometries of conformers, conformer energy differences, and conformational dynamics have been addressed using ab initio multi-reference techniques (CASSCF and CASPT2). The conformers of investigated molecules under study have been shown to possess a symmetry plane in 1,3(n,π*) states and to be significantly non-planar in 1,3(π,π*) states. Couplings of asymmetric internal rotations around CC and CC bonds with others large amplitude molecular motions such as methyl torsion, non-planar distortions of CCHO, CCHC, and CCH(CH3) fragments are discussed. The type of coupling between large-amplitude motions has been shown to be connected with the localization of electronic excitation.

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