NMR crystallography of p-tert-butylcalix[4] arene host-guest complexes using 1H complexation-induced chemical shifts

被引：40

作者：

Brouwer, Darren H. ^{[1
]}

Alavi, Saman ^{[1
]}

Ripmeester, John A. ^{[1
]}

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 26期

关键词：

D O I：

10.1039/b805326j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

(1)H magic-angle spinning (MAS) NMR spectra of p-tert-butylcalix[4] arene inclusion compounds with toluene and pyridine show large complexation-induced shifts of the guest proton resonances arising from additional magnetic shielding caused by the aromatic rings of the cavities of the host calixarene lattice. In combination with ab initio calculations, these observations can be employed for NMR crystallography of host-guest complexes, providing important spatial information about the location of the guest molecules in the host cavities.

引用

页码：3857 / 3860

页数：4

共 14 条

[1] Guest transport in a nonporous organic solid via dynamic van der Waals cooperativity [J].

Atwood, JL ;

Barbour, LJ ;

Jerga, A ;

Schottel, BL .

SCIENCE, 2002, 298 (5595) :1000-1002

[2] Weak intermolecular interactions and molecular recognition:: Structure and dynamics of the benzene and pyridine p-tert-butylcalix[4]arene inclusions? [J].

Brouwer, EB ;

Enright, GD ;

Ratcliffe, CI ;

Facey, GA ;

Ripmeester, JA .

JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (48) :10604-10616

[3] Dynamic molecular recognition in solids: A synoptic approach to structure determination in p-tert-butylcalix[4]arene-toluene [J].

Brouwer, EB ;

Enright, GD ;

Ratcliffe, CI ;

Ripmeester, JA .

SUPRAMOLECULAR CHEMISTRY, 1996, 7 (01) :79-83

[4] The complex relationship between guest-free polymorphic products and desolvation of p-tert-butylcalix[4]arene inclusion compounds [J].

Brouwer, EB ;

Enright, GD ;

Udachin, KA ;

Lang, S ;

Ooms, KJ ;

Halchuk, PA ;

Ripmeester, JA .

CHEMICAL COMMUNICATIONS, 2003, (12) :1416-1417

[5] Self-inclusion and paraffin intercalation of the p-tert-butylcalix[4]arene host:: a neutral organic clay mimic [J].

Brouwer, EB ;

Udachin, KA ;

Enright, GD ;

Ripmeester, JA ;

Ooms, KJ ;

Halchuk, PA .

CHEMICAL COMMUNICATIONS, 2001, (06) :565-566

[6] Selectivity of guest-host interactions in self-assembled hydrogen-bonded nanostructures observed by NMR [J].

Brunklaus, Gunther ;

Koch, Achim ;

Sebastiani, Daniel ;

Spiess, Hans Wolfgang .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (32) :4545-4551

[7] First principles methods using CASTEP [J].

Clark, SJ ;

Segall, MD ;

Pickard, CJ ;

Hasnip, PJ ;

Probert, MJ ;

Refson, K ;

Payne, MC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :567-570

[8] para-Acylcalix[n]arenes:: from molecular to macroscopic assemblies [J].

Coleman, Anthony W. ;

Jebors, Said ;

Shahgaldian, Patrick ;

Ananchenko, Gennady S. ;

Ripmeester, John A. .

CHEMICAL COMMUNICATIONS, 2008, (20) :2291-2303

[9] PHASE TRANSFORMATIONS IN T-BUTYLCALIX[4]ARENE INCLUSION COMPOUNDS AT ELEVATED TEMPERATURES [J].

Enright, G. D. ;

Brouwer, E. B. ;

Halchuk, P. A. ;

Ooms, K. J. ;

Ferguson, M. J. ;

Udachin, K. A. ;

Ripmeester, J. A. .

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2002, 58 :C310-C310

[10] Thermally programmable gas storage and release in single crystals of an organic van der Waals host [J].

Enright, GD ;

Udachin, KA ;

Moudrakovski, IL ;

Ripmeester, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (33) :9896-9897

← 1 2 →