## Abstract The results of __ab initio__ “supermolecule” calculations of the charge transfer between formamide and the enol forms of methylglyoxal, ethylglyoxal, dimethylglyoxal, and propenylglyoxal are compared for several different conformations of the constituent molecules. The enols were found
Quantum chemical investigations of charge transfer interactions in relation to the electronic theory of cancer. II
✍ Scribed by John R. Ball; Colin Thomson
- Publisher
- John Wiley and Sons
- Year
- 1980
- Tongue
- English
- Weight
- 517 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
The results of ab initio “supermolecule” calculations of the charge transfer between formamide and methylglyoxal, ethylglyoxal, and dimethylglyoxal are compared for several different relative conformations of the constituent molecules. The charge transfer properties of ethylglyoxal were found to be quite different to those of the other two glyoxals.
📜 SIMILAR VOLUMES
Born approximation is investigated in detail using time-dependent perturbation theory, and it is found that the center-of-mass (CM) frame is particularly convenient to work in. Transformation equations relating the lab and CM frames are developed. Those parts of the second-Born amplitude which corre