An AM1 molecular orbital study of the structure and properties of some borate-pentose chelates
β Scribed by Henrik Konschin; Eine Huttunen
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 119 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0263-7855
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π SIMILAR VOLUMES
The structural, conformational, and electronic properties of three triazine antifolates were determined by AM1 molecular orbital calculations, and the results were compared with other theoretical studies and with X-ray crystallographic studies of these and similar triazines both in the crystalline s
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Si-Cl bond distances for the 2 2~ ground and low lying c4Z, x 2L: and %' 2A excited states of SiCl have been optimized at the SCF and CI level with 6-31G\* basis set. O\_ptimized bond distances are in good agreement with experimental values. Computed electronic excitation energies for the X ?H-i 2Z