A Computational Study on the Stacking Interaction in Quinhydrone
✍ Scribed by González Moa, María J.; Mandado, Marcos; Mosquera, Ricardo A.
- Book ID
- 120568870
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 119 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1089-5639
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## Abstract Although there is a similarity in the orbital interaction scheme between quinhydrone and __N__,__N__,__N__′,__N__′‐tetramethyl‐__p__‐diaminobenzene‐chloranil complex, the stacking conformations are different from each other. The former prefers the half‐stacked conformation, whereas the
A theoretical study of stacking patterns of various hydrogen-bonded base pair complexes has been undertaken. Modified Rayleigh-Schrodinger perturbation theory for intermediate range interactions, has been employed to evaluate the stacking interactions using multicentered-multipole expansion method.