Applications of the Cambridge Structural Database to molecular inorganic chemistry

被引:92
作者
Orpen, AG [1 ]
机构
[1] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England
来源
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 2002年 / 58卷 / 3 PART 1期
关键词
D O I
10.1107/S0108768102002446
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Applications of the data in the Cambridge Structural Database (CSD) to knowledge acquisition and fundamental research in molecular inorganic chemistry are reviewed. Various classes of application are identified, including the derivation of typical molecular dimensions and their variability and transferability, the derivation and testing of theories of molecular structure and bonding, the identification of reaction paths and related conformational analyses based on the structure correlation hypothesis, and the identification of common and presumably energetically favourable intermolecular interactions. In many of these areas, the availability of plentiful structural data from the CSD is set against the emergence of high-quality computational data on the geometry and energy of inorganic complexes.
引用
收藏
页码:398 / 406
页数:9
相关论文
共 138 条
[51]   The apparent flexibility of bonds in paddlewheel-type compounds [J].
Cotton, FA ;
Yokochi, A .
INORGANIC CHEMISTRY, 1997, 36 (11) :2461-2462
[52]   INTER- VS - INTRAMOLECULAR C-H ACTIVATION - A C-H-IR BRIDGE IN [IRH2(8-METHYLQUINOLINE)L2]BF4 AND A C-H + M-]C-M-H REACTION TRAJECTORY [J].
CRABTREE, RH ;
HOLT, EM ;
LAVIN, M ;
MOREHOUSE, SM .
INORGANIC CHEMISTRY, 1985, 24 (13) :1986-1992
[53]   A STRUCTURAL-ANALYSIS OF THE SEMIBRIDGING CARBONYL [J].
CRABTREE, RH ;
LAVIN, M .
INORGANIC CHEMISTRY, 1986, 25 (06) :805-812
[54]   GENERAL DEFINITION OF RING PUCKERING COORDINATES [J].
CREMER, D ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1354-1358
[55]   Tris(2-methoxyphenyl) phosphite complexes of platinum(II): The cis preference of triaryl phosphite ligands and the effect of oxidation state on metal phosphite bonding [J].
Crispini, A ;
Harrison, KN ;
Orpen, AG ;
Pringle, PG ;
Wheatcroft, JR .
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1996, (06) :1069-1076
[56]   Conformational analysis of the nonplanar deformations of cobalt porphyrin complexes in the Cambridge structural database [J].
Cullen, DL ;
Desai, LV ;
Shelnutt, JA ;
Zimmer, M .
STRUCTURAL CHEMISTRY, 2001, 12 (02) :127-136
[57]   Database mining using soft computing techniques. An integrated neural network-fuzzy logic-genetic algorithm approach [J].
Cundari, TR ;
Russo, M .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2001, 41 (02) :281-287
[58]  
Cundari TR, 2000, INT J QUANTUM CHEM, V77, P421, DOI 10.1002/(SICI)1097-461X(2000)77:1<421::AID-QUA42>3.0.CO
[59]  
2-#
[60]   Is the ''unusual'' three-center D-H---A-M hydrogen bond really unusual? [J].
Dadon, H ;
Bernstein, J .
INORGANIC CHEMISTRY, 1997, 36 (13) :2898-&