Thermochemical interpretation of ESCA chemical shifts using semi-empirical molecular orbital methods
✍ Scribed by D.C. Frost; F.G. Herring; C.A. McDowell; I.S. Woolsey
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 575 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The ESCA chemical shifts of carbon and nitrogen in a variety of chemical ekironments have been calculated from the energy difference (aE) between the pgent molecule and the isoelectronic nitrogen and oxygen containiiv& Lotions using the hIINDO/I valence electron SCF MO method.
For the case of carbon, a good correlation is obtained bchveen ti and the chemical shift, although the calculated. shifts are about one-third of rhe experimental values. The nitrogen shifts rhow better 'absolute rgreement. but fewer experimental dats arc available to test the method in this case.
The reasons for this and the usefulness of the approach are discusxd.