Molecular structure of acrolein electronic states
The ground and low-lying singlet and triplet states of acrolein, CH/sub 2/CHCHO, have been studied with ab initio SCF methods using a double zeta basis set of Gaussian orbitals. The cis and trans ground-state geometries were optimized and vertical excitation energies were determined for n ..-->.. ..pi..* and ..pi.. ..-->.. ..pi..* singlet and triplet states. The separation between the cis and trans ground states was found to be 540 cm/sup -1/. Optimization of major bond lengths placed the ..pi.. ..-->.. ..pi..* states very close energetically to the n ..-->.. ..pi..* states. For all excited states, the carbon--oxygen bond length was substantially longer than in the ground state. For the ..pi.. ..-->.. ..pi..* singlet and triplet, the single/double bond character of the carbon--carbon bonds is interchanged with respect to the ground state. The ground and lowest excited singlet and triplet states are planar.
- Research Organization:
- Univ. of California, Berkeley
- OSTI ID:
- 7332452
- Journal Information:
- J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 98:23; ISSN JACSA
- Country of Publication:
- United States
- Language:
- English
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