## Abstract A model based on classical concepts is derived to describe the effect of the nitro group on proton chemical shifts. The calculated chemical shifts are then compared to __ab initio__ (GIAO) calculated chemical shifts. The accuracy of the two models is assessed using proton chemical shift
Quantum-chemical model for the photoisomerization of protonated schiff bases of formaldehyde and acrolein
✍ Scribed by F. Dietz; A. Tadjer; N. Tyutyulkov
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 168 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Symmetric, photochromic Schiffbases were studied. Their photophysics, experimental and calculated dipole moments (molecular mechanics and INDO/S) were compared with model compounds representing "one half" of the parent molecule. The photochromic transients were identified as monoketotautomers of a z
## Abstract A manager–worker‐based parallelization algorithm for Quantum Monte Carlo (QMC‐MW) is presented and compared with the pure iterative parallelization algorithm, which is in common use. The new manager–worker algorithm performs automatic load balancing, allowing it to perform near the theo
## Abstract We report a systematic investigation of the effects of different surface and subsurface point defects on the adsorption of formaldehyde on rutile TiO~2~(110) surfaces using density functional theory (DFT). All point defects investigated—including surface bridging oxygen vacancies, titan