Conformation and reactivity of α‐oxo‐ketenes: Ab initio and semiempirical (AM1, PM3) calculations

Journal of Computational Chemistry

Volumn 15, Issue 2, 1994, Pages 132-143

  Janoschek, Rudolf ^a,c   Fabian, Walter M F ^b   Kollenz, Gert ^b   Oliver Kappe, C ^b  

^a Institut Für Theoretische Chemie ^*  (Austria)

^b UNIVERSITY OF GRAZ   (Austria)

^c UNIVERSITY OF GRAZ   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84986505774     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.540150203     Document Type: Article

References (26)

1. Kleine Ringe, 41. Oxiren: Zwischenprodukt oder Übergangszustand? – Matrixbestrahlung von Diazoketonen
2. A Novel Ketoketene— Ketoketene Rearrangement
3. Direct Observation of Benzoylketenes.
4. Acyl- and Thioacylketenes: Synthesis of 3-Benzoly-4-phenylthiet-2-one
5. Direct observation of .alpha.-oxo ketenes from the photolysis of .alpha.-diazo .beta.-diketones
6. Molecular mechanics studies of ketene derivatives and related structures
7. Optimization of parameters for semiempirical methods I. Method
8. AM1 calculations of rotation around essential single bonds and preferred conformations in conjugated molecules
9. Conformations and rotational barriers of aromatic polyesters
10. Numerical sensitivity of trajectories across conformational energy hypersurfaces from geometry optimized molecular orbital calculations: AM1, MNDO, and MINDO/3
11. Calculations of molecular vibrational frequencies using semiempirical methods