Structure and dynamics of acrolein in (1,3)(pi,pi*) excited electronic states: a quantum-chemical study.
The geometrical structure, conformer energy differences, and conformational and vibrational dynamics of acrolein in (1,3)(pi,pi(*)) electronic states were investigated using a number of single- and multi-reference quantum-chemical methods. Peculiarities of acrolein in the (1)(pi,pi(*)) state were described with both conformers being significantly non-planar. A Valence Focal-Point Analysis of the conformer energy difference in the (3)(pi,pi(*)) state was performed. The coupling of the internal rotation about C-C and C=C bonds with large amplitude molecular motions, such as non-planar distortions of carbonyl, methylene, and methyne fragments was also investigated. The corresponding two-dimensional PES sections were constructed.
Bokareva
O S
OS
Chemistry Department, Moscow State University, Moscow 119991, Russia.
Bataev
V A
VA
Pupyshev
V I
VI
Godunov
I A
IA
D000171:Acrolein / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory
D000171:Acrolein