Ab initio molecular dynamics at the RHFr3-21G level have been ## Ε½ . performed to study interconversion pathways bond rotation and ring inversion of the protonated β€-ionone Schiff base. Starting with different stationary points on the BornαOppenheimer potential energy surface, the trajectories ar
An ab-initio study of the proton affinity of conjugated schiff-base and related nitrogen compounds: an analysis of the triggering site of bacteriorhodopsin
β Scribed by N. Sreerama; Saraswathi Vishveshwara
- Book ID
- 107803097
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 662 KB
- Volume
- 194
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The total atomization energy and proton affinity of NH3 have been subjected to an extensive convergence study involving basis sets of up to spdfgh quality. Our best extrapolated ~ Do = 276.5 kcal/mol lies only 0.2 kcal/mol below the experimental value. Our recommended value for PA298, 203.9-t-0.3 kc
The proton affinities of imidazole, oxazole, and thiazole rings, relevant to the binding of lexitropsins that contain these rings to the minor groove of DNA, are calculated using ab initio (Hartree-Fock) calculations. It is found that the proton affinities decrease in the order imidazole, oxazole, t