Statistical analysis of 13C and 15N NMR chemical shifts from GIAO/B3LYP/6-311++G** calculated absolute shieldings

被引：190

作者：

Blanco, Fernando ^{[1
]}

Alkorta, Ibon ^{[1
]}

Elguero, Jose ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2007年 / 45卷 / 09期

关键词：

C-13; NMR; N-15; GIAO; SOLID-STATE; H-1; TAUTOMERISM; SUBSTITUENT; NITROGEN; TENSORS; PYRAZOLES; GIAO/DFT; P-31; F-19;

D O I：

10.1002/mrc.2053

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The C-13 and N-15 absolute shieldings of 28 compounds have been calculated at the GIAO/B3LYP/6-311++G** level to complete a collection of data already published. This has allowed us to devise new equations relating E and a for these nuclei based on 461 points (13C) and 70(72) points (N-15). Copyright 2007 John Wiley & Sons, Ltd.

引用

收藏

页码：797 / 800

页数：4

相关论文

共 49 条

[1] Bifurcated hydrogen-bonding effect on the shielding and coupling constants in trifluoroacetyl pyrroles as studied by 1H, 13C and 15N NMR spectroscopy and DFT calculations [J].

Afonin, Andrei V. ;

Ushakov, Igor A. ;

Mikhaleva, Al'bina I. ;

Trofimov, Boris A. .

MAGNETIC RESONANCE IN CHEMISTRY, 2007, 45 (03) :220-230

[2] Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring Formation [J].

Alam, Todd M. .

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2002, 3 (08) :888-906

[3] A GIAO/DFT study of 1H, 13C and 15N shieldings in amines and its relevance in conformational analysis [J].

Alkorta, I ;

Elguero, J .

MAGNETIC RESONANCE IN CHEMISTRY, 2004, 42 (11) :955-961

[4] Ab initio (GIAO) calculations of absolute nuclear shieldings for representative compounds containing 1(2)H, 6(7)Li, 11B, 13C, 14(15)N, 17O, 19F, 29Si, 31P, 33S, and 35Cl nuclei [J].

Alkorta, I ;

Elguero, J .

STRUCTURAL CHEMISTRY, 1998, 9 (03) :187-202

[5] Evaluation of 13C NMR spectra of cyclopropenyl and cyclopropyl acetylenes by theoretical calculations [J].

Ananikov, VP .

CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 2004, 2 (01) :196-213

[6]

[Anonymous], SPECTRAL DATABASE OR

[7]

Barone V, 2002, QUANT STRUCT-ACT REL, V21, P105, DOI 10.1002/1521-3838(200207)21:2<105::AID-QSAR105>3.0.CO

[8]

2-V

[9] Synthesis, experimental and theoretical NMR study of 2'-hydroxychalcones bearing a nitro substituent on their B ring [J].

Barros, AIRNA ;

Silva, AMS ;

Alkorta, I ;

Elguero, J .

TETRAHEDRON, 2004, 60 (31) :6513-6521

[10]

Bartolotti L.J., 1996, REV COMP CHEM, V7, P187, DOI DOI 10.1002/9780470125847.CH4

← 1 2 3 4 5 →