Ab initio calculation of deformation densities in porphyrins
✍ Scribed by Dr. Marc Bénard
- Publisher
- John Wiley and Sons
- Year
- 1982
- Tongue
- English
- Weight
- 224 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0044-8249
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📜 SIMILAR VOLUMES
31 P and 13 C chemical shielding values, iso , were calculated for a series of phosphaalkenes X-P CY 2 with a variety of substituents such as X H, CH 3 , F, Cl, Br, OH, NH 2 , PH 2 , SiH 3 , CN and Y H, CH 3 , NH 2 , SiH 3 , using the GIAO procedure at the RHF/6-311 C G(d,p) and RHF/6-311 C G(2d,
Ab initiu methods are now known to reproduce satisfactorily the nuclear magnetic shielding for various first-and second-row nuclei. In this paper, calculated values for the '19Sn shielding in SnH,, Sn(CH,), and SnCI, are presented and compared with the recently established absolute shielding scale.