Calibration of ring-current models for the heme ring
β Scribed by Keith J Cross; Peter E Wright
- Publisher
- Elsevier Science
- Year
- 1985
- Weight
- 864 KB
- Volume
- 64
- Category
- Article
- ISSN
- 0022-2364
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π SIMILAR VOLUMES
We present results of a quantum-mechanic& ulculation of electron current density, magetic susceptibrlity and proton . magnetic shielding in the cyclopropenyl cation, reflecting on the ring-current model. The current density induced m and out of the molecular plane by a perpendicular magnetic field i
## Abstract A model based on classical electrodynamics is used to measure the strength of ring currents of different molecular orbitals, i.e., Οβ and Οβorbitals, and characteristics of ring current loops, i.e., ring current radii and height of current loops above/below the ring planes, among a numb