Conformational Analysis of an Isoquinolinium Hydrochloride in Water Using Residual Dipolar Couplings

被引：29

作者：

Trigo-Mourino, Pablo ^{[2
]}

Santamaria-Fernandez, Raquel ^{[2
]}

Sanchez-Pedregal, Victor M. ^{[2
]}

Navarro-Vazquez, Armando ^{[1
]}

机构：

[1] Univ Vigo, Dept Quim Organ, Vigo 36310, Spain

[2] Univ Santiago de Compostela, Dept Quim Organ, Santiago De Compostela 15782, Spain

来源：

JOURNAL OF ORGANIC CHEMISTRY | 2010年 / 75卷 / 09期

关键词：

LIQUID-CRYSTALLINE PHASE; MM3; FORCE-FIELD; NMR-SPECTROSCOPY; MOLECULAR-MECHANICS; VIBRATIONAL FREQUENCIES; RELATIVE CONFIGURATION; ORGANIC-MOLECULES; ALIGNMENT MEDIUM; MAXIMUM-ENTROPY; CHEMICAL-SHIFTS;

D O I：

10.1021/jo902502h

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The use of the cetylpyridinium chloride (CPCL)/NaCl/hexanol liquid crystal allowed the measurement of D-1(CH) residual dipolar couplings of the isoquinoline alkaloid salsolidine in its protonated state. Populations of its two half-chair forms were determined by using the single alignment tensor approximation combined with global superposition of conformers. These populations were in good agreement with the DFT-computed energies for both conformers.

引用

页码：3101 / 3104

页数：4

共 45 条

[41]

THIELE CM, 2009, ANGEW CHEM INT EDIT, V48, P1

[42] EFFICIENT IMPLEMENTATION OF THE GAUGE-INDEPENDENT ATOMIC ORBITAL METHOD FOR NMR CHEMICAL-SHIFT CALCULATIONS [J].