Are crystal structures predictable?

被引：292

作者：

Dunitz, JD ^{[1
]}

机构：

[1] ETH Honggerberg, Chem Dept LOC, CH-8093 Zurich, Switzerland

来源：

CHEMICAL COMMUNICATIONS | 2003年 / 05期

关键词：

D O I：

10.1039/b211531j

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The one-word answer to the title question is still “No”, although at certain levels of discussion a “Maybe”, or even a conditional “Yes”, may be entertained as possible responses. © 2003 The Royal Society of Chemistry.

引用

页码：545 / 548

页数：4

共 15 条

[1] Polymorphism in molecular crystals: Stabilization of a metastable form by conformational mimicry [J].

Davey, RJ ;

Blagden, N ;

Potts, GD ;

Docherty, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (07) :1767-1772

[2] SUPRAMOLECULAR SYNTHONS IN CRYSTAL ENGINEERING - A NEW ORGANIC-SYNTHESIS [J].

DESIRAJU, GR .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1995, 34 (21) :2311-2327

[3]

Dunitz JD, 2000, HELV CHIM ACTA, V83, P2317, DOI 10.1002/1522-2675(20000906)83:9<2317::AID-HLCA2317>3.0.CO

[4]

2-R

[5] DISAPPEARING POLYMORPHS [J].

DUNITZ, JD ;

BERNSTEIN, J .

ACCOUNTS OF CHEMICAL RESEARCH, 1995, 28 (04) :193-200

[6] Calculation of intermolecular interaction energies by direct numerical integration over electron densities. I. Electrostatic and polarization energies in molecular crystals [J].

Gavezzotti, A .

JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (16) :4145-4154

[7] ARE CRYSTAL-STRUCTURES PREDICTABLE [J].

GAVEZZOTTI, A .

ACCOUNTS OF CHEMICAL RESEARCH, 1994, 27 (10) :309-314

[8]

GAVEZZOTTI A, COMMUNICATION

[9] THE CRYSTAL-STRUCTURE OF DEUTERATED BENZENE [J].

JEFFREY, GA ;

RUBLE, JR ;

MCMULLAN, RK ;

POPLE, JA .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1987, 414 (1846) :47-57

[10] A test of crystal structure prediction of small organic molecules [J].

Lommerse, JPM ;

Motherwell, WDS ;

Ammon, HL ;

Dunitz, JD ;

Gavezzotti, A ;

Hofmann, DWM ;

Leusen, FJJ ;

Mooij, WTM ;

Price, SL ;

Schweizer, B ;

Schmidt, MU ;

van Eijck, BP ;

Verwer, P ;

Williams, DE .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2000, 56 (04) :697-714

← 1 2 →