13C-13C Spin-Spin Coupling Constants in Structural Studies: XXXIV. Nonempirical Calculations: Small Heterocycles

被引：0
作者：
L. B. Krivdin
T. A. Kuznetsova
机构：
[1] Angarsk State Technical Academy,
来源：
Russian Journal of Organic Chemistry | 2003年 / 39卷
关键词：
Experimental Data; Organic Chemistry; Dense Function; Perturbation Theory; Structural Study;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
An ab initio calculation was carried out for 13C-13C spin-spin coupling constants in a series of saturated three- and four-membered heterocycles within a framework of second order perturbation theory using an approximation of second order polarization propagator. The accounting for electron correlation effects and the use of correlation-consistent basis sets with addition of functions allowing for internal correlation and of dense functions on nuclei permitted to obtain good quantitative agreement with experimental data.
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页码：1618 / 1628
页数：10
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