An experimental and ab inttio molecular orbital study of benzaldehyde and isomeric phthalaldehydes
✍ Scribed by H. Lumbroso; G. Liégeois; G.C. Pappalardo; V. Librando
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 996 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0022-2860
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📜 SIMILAR VOLUMES
The conformational characteristics of allylamine were investigated by the ab initio STO-~G basis set. The results indicate that the molecule exists in a number of stable conformations through rotations about the CC-NH and CC-CN bonds. The TE ( &u~-CCNLP, LP representing lone-pair electrons, and ecli
## Abstract The molecular geometry of 1‐fluorosilatrane was optimized fully by restricted Hartree–Fock (HF) calculations using the 3‐21G, 3‐21G(__d__) and 6‐31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co
111~ absorption and \lCI> qxctra of isomeric azulcncitropones UXTC mcasurcd to sbo\v that they csist in different structures in CI-~CO,II and CH3Oil. A semi-empirical LCAO SlO WI-Cl calculation revcalcd tbc clcctronir transitions cbaracteristic ol' the szulenotroponc skclcton and interpreted tbc spe