ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

Hits per page

hits 1 - 2 | 2 hits

Sorting

Electronic Resource

Ab initio study of the methyl internal rotation and aldehyde hydrogen wagging of thioacetaldehyde in the X1A′ and a3A″ states (1988)

Smeyers, Yves G. ; Niño, A. ; Bellido, M. N.

Springer

Theoretical chemistry accounts 74 (1988), S. 259-267

add to mindlist on the mindlist

Details

ISSN: 1432-2234

Keywords: Internal rotation ; Aldehyde hydrogen wagging ; Potential energy functions ; Conformation in triplet excited state

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Ab initio SCF calculations have been performed for the methyl internal rotation and for aldehyde hydrogen wagging of thioacetaldehyde in the first triplet excited state, a3A″, as well as in the singlet ground state, X1A′. The preferred conformations for these states are the anti-eclipsed and the eclipsed ones, respectively. The calculated barrier heights to methyl rotation (118.3 and 455.6 cm−1 for a3A″ and X1A′, respectively) are in good agreement with the available experimental data. The singlet ground state and the triplet excited state exhibit a planar and pyramidal configuration, respectively. The inversion barrier of the pyramidal configuration is found to be very low 67.4 cm−1. Finally, the change of conformation and structure with the transition is explained by a change of hydridization of the aldehyde carbon atom due to an n → π * excitation.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00530223

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

Electronic Resource

Character tables and symmetry eigenvectors for two C3v rotor molecular systems (1987)

Smeyers, Yves G. ; Niño, A.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 8 (1987), S. 380-388

add to mindlist on the mindlist

Details

ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The character tables of the Altmann groups for the double internal rotation of C3v rotor molecules of different symmetries were determined. These symmetries were those of para-xylene, trans-1,2-dimethylcyclopropane, cis-N-methylethylidenimine, dimethylamine, and a dimethylated asymmetrical molecule. From these character tables, the symmetry eigenvectors, which block diagonalize the Hamiltonian matrix, were deduced. The symmetry eigenvectors were derived with the help of a small computer.

Additional Material: 1 Ill.