ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
This study demonstrates the use of uneven atomic basis sets for ab initio calculations of NMR shielding in the localized orbital/local origin (LORG) approach with norbornenone as the test case. We distinguish between locally dense sets (extended basis on target atom only) and locally saturated sets (extended bases on target atom and atoms in its first bonding sphere), using 6-311G** and 6-31G sets to describe the high and low level of function sets. It is shown that the use of these uneven sets can simulate high basis set level calculations of shieldings for 1H and for all the 13C nuclei in this molecule and, hence, allows quite accurate ab initio calculations of shielding properties of these nuclei in large molecules using relatively modest computational facilities. The shielding of the double-bonded 17O nucleus is apparently sensitive to basis-set quality beyond the first bonding sphere. © 1996 John Wiley & Sons, Inc.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
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