The inÑuence of hydrogen bonding (HB) on the 13C chemical shift tensors in four solid amino acids was studied by the ab initio gauge-included atomic orbital (GIAO) approach. The results of the present calculations were compared with those predicted previously and with the experimentally observed shi
Surface curvature effects on the NMR chemical shift for molecules trapped in microporous solids
✍ Scribed by Eric G. Derouane; Janos B. Nagy
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 319 KB
- Volume
- 137
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
It is shown that the chemical shifts characteristic of molecules trapped in zeolites ( '*'Xe, and "C for (CH,),N+ ions) correlate directly with the surface curvature effects influencing the physisorption (dispersion) energy. Pore size is the determining parameter and other factors have negligible effect.
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