Modeling lanthanide coordination complexes. Comparison of semiempirical and classical methods

被引:11
作者
Cundari, TR [1 ]
Saunders, LC [1 ]
机构
[1] Univ Memphis, Dept Chem, Memphis, TN 38152 USA
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1998年 / 38卷 / 03期
关键词
D O I
10.1021/ci970080z
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A variety of approximate methods for efficient modeling of large lanthanide (Ln) complexes were studied. Attention was paid to ligand motifs prevalent in Ln coordination chemistry. Gadolinium was chosen given its central location in the Ln series and its importance in areas such as magnetic resonance imaging. A semiempirical approach based on a technique first described for europium was extended to gadolinium. Comparison with ab initio, molecular mechanics, and PM3 methods was performed for experimental and model complexes. Electrostatic models were found to be most reliable for cationic, large coordination number complexes with hard nitrogen and oxygen donors-an important subset of lanthanide complexes. When used for appropriate target complexes electrostatic models, particularly when used in conjunction with molecular mechanics, can be an effective and efficient technique for the study of large, experimentally relevant lanthanide coordination complexes.
引用
收藏
页码:523 / 528
页数:6
相关论文
共 34 条
[1]   STRUCTURAL STUDIES ON RARE EARTH CARBOXYLATES .1. CRYSTAL AND MOLECULAR STRUCTURE OF NA3[M(OCOCH2OCH2OCO)3].2NACLO4.6H2O,M=ND,GD AND YB [J].
ALBERTSSON, J .
ACTA CHEMICA SCANDINAVICA, 1968, 22 (05) :1563-+
[2]   DESIGN AND SYNTHESIS OF MACROCYCLIC LIGANDS AND THEIR COMPLEXES OF LANTHANIDES AND ACTINIDES [J].
ALEXANDER, V .
CHEMICAL REVIEWS, 1995, 95 (02) :273-342
[3]  
Allen F.H., 1993, CHEM AUTOMAT NEWS, V8, P31
[4]  
[Anonymous], J MOL STRUC THEOCHEM
[5]   Synthesis, structure, computational studies and magnetic properties of a ten-coordinate gadolinium(III) complex [J].
Benson, MT ;
Cundari, TR ;
Saunders, LC ;
Sommerer, SO .
INORGANICA CHIMICA ACTA, 1997, 258 (02) :127-130
[6]  
BENSON MT, 1996, REV COMPUTATIONAL CH, V8, P145
[7]   SYNTHESIS AND CRYSTAL-STRUCTURE OF A GADOLINIUM(III) COMPLEX OF A TETRAIMINE SCHIFF-BASE MACROCYCLE - A POTENTIAL CONTRAST AGENT FOR MAGNETIC-RESONANCE-IMAGING [J].
BLIGH, SWA ;
CHOI, N ;
EVAGOROU, EG ;
MCPARTLIN, M ;
CUMMINS, WJ ;
KELLY, JD .
POLYHEDRON, 1992, 11 (19) :2571-2573
[8]   SYNTHESIS, CHARACTERIZATION, AND CRYSTAL-STRUCTURES OF M(DO3A) (M = FE, GD) AND NA[M(DOTA)] (M = FE, Y, GD) [J].
CHANG, CA ;
FRANCESCONI, LC ;
MALLEY, MF ;
KUMAR, K ;
GOUGOUTAS, JZ ;
TWEEDLE, MF ;
LEE, DW ;
WILSON, LJ .
INORGANIC CHEMISTRY, 1993, 32 (16) :3501-3508
[9]   SYNTHESIS AND CRYSTAL-STRUCTURE OF A 9-COORDINATE GADOLINIUM(III) COMPLEX OF 1,7,13-TRIAZA-4,10,16-TRIOXACYCLOOCTADECANE-N,N',N''-TRI-ACETIC ACID [J].
CHEN, D ;
SQUATTRITO, PJ ;
MARTELL, AE ;
CLEARFIELD, A .
INORGANIC CHEMISTRY, 1990, 29 (22) :4366-4368
[10]   Aspects of the lanthanide-carbon sigma-bond [J].
Cotton, SA .
COORDINATION CHEMISTRY REVIEWS, 1997, 160 :93-127