INDO/GIAO calculations of 13C, 15N and 17O NMR chemical shifts in some organo-iron complexes
β Scribed by Wei-Xiong Wu; Yang Cao; Xiao-Zeng You; An-Bang Dai
- Book ID
- 112058904
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 371 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0256-7660
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π SIMILAR VOLUMES
The 170, 15N and =C NMR chemical shifts have been determined for N,N-dimethylmethanesulphinamide (l), both as the neat liquid and in dimethyl sulphoxide, acetone, chloroform and various alcohols. The 0 and 15N nuclei of 1 resonate at a lower frequency than those of the corresponding sulphonamide, an
## Abstract The ^13^C and ^15^N absolute shieldings of 28 compounds have been calculated at the GIAO/B3LYP/6β311 + + G\*\* level to complete a collection of data already published. This has allowed us to devise new equations relating Ξ΄ and Ο for these nuclei based on 461 points (^13^C) and 70(72) p
Both the 13 C and 15 N chemical shifts of a number of quinoxalines substituted in position 2 with the pelectron excess 2'-benzo [b]furanyl substituent which has in position 3' a hydroxy or amino group could be satisfactorily calculated by the GIAO method on the basis of HF and DFT ab initio structur