𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of some nitrogen nuclear screening constants

✍ Scribed by K. A. K. Ebraheem; G. A. Webb

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
343 KB
Volume
9
Category
Article
ISSN
0749-1581

No coin nor oath required. For personal study only.

✦ Synopsis

Some nitrogen screening constants and their anisotropies are calculated within the CNDO/S level of approximation. Satisfactory agreement is found with available experimental data in most cases. In general the reported results are in closer agreement with experiment than are those found from ab initio calculations. The calculated data for the isoelectronic molecules N 2 0 and CH,N, would be in better agreement with experiment if the assignments of the two nitrogen nudei were reversed in both cases. A reasonable correlation is obtained with some observed nitrogen chemical shifts. Contributions arising from electronic transitions are reported for N,, HCN, CH,CN, CH,NC, NO,' and NO,-.

πŸ“œ SIMILAR VOLUMES

Calculation of some fluorine nuclear scr
Calculation of some fluorine nuclear screening constants
✍ K. A. K. Ebraheem; G. A. Webb πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 353 KB

## Abstract The ^19^F screening constants and their anisotropies have been calculated for 50 fluorine molecular environments. The calculations have been performed within a framework in which gauge‐dependent atomic orbitals are used in the molecular orbital description. Calculations employing both I

Calculation of some boron nuclear screen
Calculation of some boron nuclear screening constants
✍ K. A. K. Ebraheem; G. A. Webb πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 263 KB

## Abstract Boron screening constants and their anisotropies have been calculated for 23 trivalent boron compounds. The calculations have been performed within a framework in which gauge‐dependent atomic orbitals are used in the molecular orbital description. Reasonable agreement with experimental

Calculation of some 13C nuclear screenin
Calculation of some 13C nuclear screening constants
✍ K. A. K. Ebraheem; G. A. Webb πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 499 KB

## Abstract ^13^C screening constants and their anisotropies are calculated within the CNDO/S framework by using gauge dependent atomic orbitals in the molecular orbital description. The calculations include the excited singlet states which are mixed with the ground state by an external magnetic fi

Calculation of the nitrogen screening co
Calculation of the nitrogen screening constants of some N-heterocycles
✍ K. A. K. Ebraheem; G. A. Webb; M. Witanowski πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 316 KB

Absolute nitrogen screening constants and chemical shifts of some N-heterocycles are calculated within the CNDO/S level of approximation to Pople's model. Satisfactory agreement between calculated and observed nitrogen chemical shifts is obtained in most cases. The application of the results to the

Some calculations of the local diamagnet
Some calculations of the local diamagnetic contribution to nuclear screening constants
✍ M. Jallali-Heravi; G. A. Webb; M. Witanowski πŸ“‚ Article πŸ“… 1979 πŸ› John Wiley and Sons 🌐 English βš– 447 KB

## Abstract Some INDO/S parameterized calculations of local diamagnetic contributions to some carbon and nitrogen screening constants are reported. It is shown that Pople's local term model provides data which are in satisfactory agreement with X‐ray photoelectron results. The restricted atom‐dipol