Fragment-by-fragment analysis of molecular orbitals in some substituted benzenes
β Scribed by V. V. Murakhtanov; L. N. Mazalov; L. G. Bulusheva
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1989
- Tongue
- English
- Weight
- 746 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0022-4766
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π SIMILAR VOLUMES
## Abstract A method of expansion of molecular orbital wave functions into valence bond (VB) functions is extended to molecular fragments. The wave function is projected onto a basis of mixed determinants, involving molecular orbitals as well as fragment atomic orbitals, and is further expressed as
## Abstract We present a detailed conformational study of a simplified synthetic analog of the bisβoxazole oxane fragment found in the cytostatic agents phorboxazole A and B based on results from NMR spectroscopy and molecular modeling simulations. Complete ^1^H and ^13^C resonance assignments for