ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Expressions for the second-row nuclei chemical shifts calculation using a CNDO-SCF wave function are outlined. In collating it with the Pugmire and Grant's equations, a term with a changed sign appears. Both sets of equations are applied to a study of carbon-13 chemical shifts in alkanes down to C7; results are interpreted with aid of the Lindeman-Adams' empirical equation. Expressions proposed are confirmed for an excellent agreement with experimental data.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560250410