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Ab initio study of the 13C nuclear shieldings for some polyenals and their schiff bases using LORG theory

✍ Scribed by Mitsuhito Wada; Minoru Sakurai; Yoshio Inoue; Yusuke Tamura; Yoichi Watanabe

Publisher: John Wiley and Sons
Year: 1995
Tongue: English
Weight: 379 KB
Volume: 33
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1260330608

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✦ Synopsis

Abstract

Ab initio LORG (localized orbital/local origin) shielding calculations were applied to some polyenes and their Schiff bases. Computations were performed as a function of basis set quality. The use of polarization functions in the shielding calculations for these highly polarizable compounds gives good agreement with the experimental values even for the carbonyl and the imine carbons.

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Study of locally dense and locally saturated basis sets in localized molecular orbital calculations of nuclear shielding: Ab initio LORG calculations for 13C and 17O in norbornenone

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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