Molecular orbital calculation of GABA and analogues
β Scribed by Tsuda, Mitsunori; Miyazaki, Masao; Tanaka, Yutaka; Kitaura, Kazuo; Nomura, Junichi
- Book ID
- 121926238
- Publisher
- Elsevier Science
- Year
- 1989
- Weight
- 77 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0921-8696
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π SIMILAR VOLUMES
The static polarizabilities, or, of various xanthone analogues (1-19) were estimated by ab initio molecular orbital calculations using the coupled perturbed Hartree-Fock (CPHF) method. The influence of basis sets on the calculated values was examined in detail and the reliability of the ECP approach
## Abstract The simple molecular orbital method is employed to calculate transitionβstate conjugation energies which correlate well with observed monomer reactivity ratios. An examination of the model discloses the reasons it is possible to neglect both electronic repulsion and the fact that transi