AB-INITIO STUDY OF THE C-13 NUCLEAR SHIELDINGS FOR SOME POLYENALS AND THEIR SCHIFF-BASES USING LORG THEORY

被引：0

作者：

WADE, M ^{[1
]}

SAKURAI, M ^{[1
]}

INOUE, Y ^{[1
]}

TAMURA, Y ^{[1
]}

WATANABE, Y ^{[1
]}

机构：

[1] CRAY RES JAPAN LTD,CHIYODA KU,TOKYO 102,JAPAN

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 1995年 / 33卷 / 06期

关键词：

C-13 NMR CHEMICAL SHIFTS; AB INITIO NMR SHIELDINGS; LORG; POLYENALS; SCHIFF BASES;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab inito 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.

引用

页码：453 / 457

页数：5

共 20 条

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