Visualization of nuclear spin-spin coupling pathways by real-space functions

被引：68

作者：

Malkina, OL ^{[1
]}

Malkin, VG ^{[1
]}

机构：

[1] Slovak Acad Sci, Inst Inorgan Chem, SKO-84536 Bratislava, Slovakia

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2003年 / 42卷 / 36期

关键词：

ab initio calculations; density functional calculations; NMR spectroscopy; spin-spin coupling;

D O I：

10.1002/anie.200351713

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Spin, a yarn: A new approach for the visualization of indirect nuclear spin-spin coupling is presented, which allows for a clear judgement on the importance of the different possible coupling pathways that exist. For example, it is possible to examine coupling through space or through hydrogen-bond interactions (the picture describes the 3JP.P coupling energy density in the C2H2(PH2)2 molecule).

引用

页码：4335 / 4338

页数：4

共 31 条

[1] A theoretical investigation of the remarkable nuclear spin-spin coupling pattern [(NC)5Pt-Tl(CN)]- [J].

Autschbach, J ;

Ziegler, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (22) :5320-5324

[2]

Bagno A, 2001, ANGEW CHEM INT EDIT, V40, P2532, DOI 10.1002/1521-3773(20010702)40:13<2532::AID-ANIE2532>3.0.CO

[3]

2-E

[4]

BAGNO A, 2001, ANGEW CHEM, V113, P2600

[5] Nuclear scalar spin-spin couplings and geometries of hydrogen bonds [J].

Benedict, H ;

Shenderovich, IG ;

Malkina, OL ;

Malkin, VG ;

Denisov, GS ;

Golubev, NS ;

Limbach, HH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (09) :1979-1988

[6]

BEVERIDGE DL, 1977, SEMIEMPIRICAL METH B, P163

[7] Advances in theoretical and physical aspects of spin-spin coupling constants [J].

Contreras, RH ;

Peralta, JE ;

Giribet, CG ;

De Azúa, MC ;

Facelli, JC .

ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 41, 2000, 41 :55-184

[8] Angular dependence of spin-spin coupling constants [J].

Contreras, RH ;

Peralta, JE .

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 2000, 37 (04) :321-425

[9] NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY - LONG-RANGE SPIN-SPIN COUPLINGS IN SATURATED MOLECULES [J].

DAVIS, DR ;

LUTZ, RP ;

ROBERTS, JD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1961, 83 (01) :246-&

[10] Direct observation of hydrogen bonds in nucleic acid base pairs by internucleotide 2JNN couplings [J].

Dingley, AJ ;

Grzesiek, S .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (33) :8293-8297

← 1 2 3 4 →