Alloxan: Is it really a problem structure?

被引:33
作者
Dunitz, Jack D. [1 ]
Schweizer, W. Bernd [1 ]
机构
[1] ETH, Organ Chem Lab, CH-8093 Zurich, Switzerland
关键词
D O I
10.1039/b700475c
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
For more than forty years the crystal structure of alloxan with its remarkable stability and unusually high melting point but its absence of "conventional'' hydrogen bonds has been regarded as problematic. Now that intermolecular cohesive energies can be calculated with reasonable accuracy, the stability of the alloxan structure is seen to fit in well with that of other isostructural compounds. The problem can be regarded as solved or rather as non-existent.
引用
收藏
页码:266 / 269
页数:4
相关论文
共 25 条
[11]   CRYSTAL-STRUCTURE OF BENZONITRILE AT 198K [J].
FAUVET, G ;
MASSAUX, M ;
CHEVALIER, R .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1978, 34 (APR) :1376-1378
[12]  
Frisch M.J., 2004, Gaussian 03
[13]  
Revision C.02
[14]   Quantitative ranking of crystal packing modes by systematic calculations on potential energies and vibrational amplitudes of molecular dimers [J].
Gavezzotti, A .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2005, 1 (05) :834-840
[15]   Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. Part II. Crystal energy landscapes [J].
Gavezzotti, A .
CRYSTENGCOMM, 2003, 5 :439-446
[16]   Calculation of intermolecular interaction energies by direct numerical integration over electron densities. 2. An improved polarization model and the evaluation of dispersion and repulsion energies [J].
Gavezzotti, A .
JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (10) :2344-2353
[17]   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
[18]  
IMGARTINGER H, 1984, ACTA CRYSTALLOGR A, V40, P1481
[19]   Investigating unused hydrogen bond acceptors using known and hypothetical crystal polymorphism [J].
Lewis, TC ;
Tocher, DA ;
Price, SL .
CRYSTAL GROWTH & DESIGN, 2005, 5 (03) :983-993
[20]   ENERGIES OF MOLECULAR-INTERACTIONS FROM BRAGG-DIFFRACTION DATA [J].
SPACKMAN, MA ;
WEBER, HP ;
CRAVEN, BM .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (03) :775-782