Theoretical conformational analysis of seven-membered rings. V. MM2 and MM3 study of oxepane
✍ Scribed by A. Espinosa; M.A. Gallo; A. Entrena; J.A. Gómez
- Book ID
- 107806904
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 902 KB
- Volume
- 323
- Category
- Article
- ISSN
- 0022-2860
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## Abstract Several complexes of tropylium (**1**) with anions are optimized at the RI‐MP2(full)/6‐31++G\*\* level of theory. This binding unit can interact very favorably with anions, and it combines the strength of the electrostatic interaction with the directionality of the anion–π interaction.
The conformations of simple alkyl substituted 1 ,Bdiphenylethanes and the diastereoisomers of 3-amino-1,2,3triphenyl-1-propyl chloride were studied by the MM2 force field with the addition of electrostatic corrections to the aromatic force field as proposed recently by Allinger and Lii (dipole-dipol