## Abstract Fluorine‐induced shifts of neighbouring protons were studied by comparing the ^1^H NMR data of 20 fluorinated retinal isomers and their non‐fluorinated counterparts. Concurrent ^19^F NMR data of various isomers, analysed with respect to those of the all‐__trans__ fluorinated isomers, sh
Force fields for neutral and protonated Schiff bases
✍ Scribed by Zlatko Meić; Goran Baranović; Tonko Šuste
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 826 KB
- Volume
- 296
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Complete active space self‐consistent field (CASSCF), multireference configuration interaction (MRCI), density functional theory (DFT), time dependent DFT (TDDFT) and the singles and doubles coupled‐cluster (CC2) methodologies have been used to study the ground state and excited states
## Abstract A force field‐inspired method based on fitted, high‐quality multidimensional potential energy surfaces to follow proton transfer (PT) reactions in molecular dynamics simulations is presented. In molecular mechanics with proton transfer (MMPT) a system is partitioned into a region where