NMR SPECTROSCOPIC STUDY AND DFT CALCULATIONS OF GIAO NMR SHIELDINGS AND 1JCH SPIN-SPIN COUPLING CONSTANTS OF 1,9-DIAMINONONANE

被引：0

作者：

Alver, Oezguer ^{[1
,2
]}

Parlak, Cemal ^{[3
]}

Senyel, Mustafa ^{[1
]}

机构：

[1] Anadolu Univ, Fac Sci, Dept Phys, TR-26470 Eskisehir, Turkey

[2] Anadolu Univ, Plant Drug & Sci Res Ctr, TR-26470 Eskisehir, Turkey

[3] Dumlupinar Univ, Arts & Sci Fac, Dept Phys, Kutahya, Turkey

来源：

BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA | 2009年 / 23卷 / 03期

关键词：

1,9-Diaminononane; NMR; GIAO; DFT; FT-IR; C-13; COMPLEX; H-1; INADEQUATE; DYNAMICS; SPECTRA;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

H-1, proton coupled and decoupled C-13, DEPT, HETCOR NMR spectra, the magnitude of one bond (1)J(CH) coupling constants and C-13 NMR spin-lattice relaxation time (T-1) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. H-1, C-13 NMR chemical shifts and (1)J(CH) coupling constants of danon have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.

引用

页码：437 / 444

页数：8

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