MOLECULAR MODELING FOR COPPER(II) CENTERS

被引：30

作者：

BURTON, VJ ^{[1
]}

DEETH, RJ ^{[1
]}

机构：

[1] UNIV BATH,SCH CHEM,INORGAN COMPUTAT CHEM GRP,BATH BA2 7AY,AVON,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1995年 / 05期

关键词：

D O I：

10.1039/c39950000573

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

d-Electron stabilisation energies provide a general framework for extending conventional Molecular Mechanics to open-shell complexes; a single set of Force Field parameters successfully models both planar CuN4 and Jahn-Teller distorted, tetragonally elongated CuN6 amine complexes.

引用

页码：573 / 574

页数：2

共 31 条

[1] LIGAND DESIGN AND METAL-ION RECOGNITION - THE INTERACTION OF COPPER(II) WITH A RANGE OF 16-MEMBERED TO 19-MEMBERED MACROCYCLES INCORPORATING OXYGEN, NITROGEN AND SULFUR DONOR ATOMS [J].

ADAM, KR ;

ANTOLOVICH, M ;

BALDWIN, DS ;

DUCKWORTH, PA ;

LEONG, AJ ;

LINDOY, LF ;

MCPARTLIN, M ;

TASKER, PA .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1993, (07) :1013-1017

[2] SHAPES EMPIRICAL FORCE-FIELD - NEW TREATMENT OF ANGULAR POTENTIALS AND ITS APPLICATION TO SQUARE-PLANAR TRANSITION-METAL COMPLEXES [J].

ALLURED, VS ;

KELLY, CM ;

LANDIS, CR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (01) :1-12

[3] STATIC AND DYNAMIC JAHN-TELLER DISTORTIONS IN CUN6 COMPLEXES - CRYSTAL-STRUCTURES AND EPR-SPECTRA OF COMPLEXES BETWEEN COPPER(II) AND RIGID, TRIDENTATE CIS,CIS-1,3,5-TRIAMINOCYCLOHEXANE (TACH) - CU(TACH)2(CLO4)2, CU(TACH)2(NO3)2 - CRYSTAL-STRUCTURE OF NI(TACH)2(NO3)2 [J].

AMMETER, JH ;

BURGI, HB ;

GAMP, E ;

MEYERSANDRIN, V ;

JENSEN, WP .

INORGANIC CHEMISTRY, 1979, 18 (03) :733-750

[4] A MOLECULAR-MECHANICS ANALYSIS OF COMPLEXES OF THE SEXIDENTATE MACROCYCLES CIS-6,13-DIMETHYL-1,4,8,11-TETRAAZACYCLOTETRADECANE-6,13-DIAMINE AND TRANS-6,13-DIMETHYL-1,4,8,11-TETRAAZACYCLOTETRADECANE-6,13-DIAMINE [J].

BERNHARDT, PV ;

COMBA, P .

HELVETICA CHIMICA ACTA, 1991, 74 (08) :1834-1842

[5]

BERNHARDT PV, 1992, INORG CHEM, V31, P2633

[6] STATIC-DYNAMIC DISTORTIONS OF THE TRIS(1,2-DIAMINOETHANE)COPPER(II) CATION [CU(EN)3]2+ - CRYSTAL-STRUCTURES OF THE SALTS [CU(EN)3][SO4] AT 120 K AND OF [CU(EN)3]CL2.0.75 EN AT 298 K [J].

BERTINI, I ;

DAPPORTO, P ;

GATTESCHI, D ;

SCOZZAFAVA, A .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1979, (09) :1409-1414

[7] CONFORMATION OF PENTAAZAMACROCYCLICS .2. DETERMINATION OF 2 DISORDERED STRUCTURES (15-ANE N5)CU(II) AND (16-ANE N5)NI(II) USING MOLECULAR MECHANICS [J].

BOEYENS, JCA ;

OOSTHUIZEN, EL .

JOURNAL OF CRYSTALLOGRAPHIC AND SPECTROSCOPIC RESEARCH, 1992, 22 (01) :3-7

[8] VARIABLE-TEMPERATURE SINGLE-CRYSTAL ELECTRON-SPIN-RESONANCE STUDY AND CRYSTAL-STRUCTURE OF [CU(C6H15N3)2][CU(CN)3].2H2O AT 110-K AND 293-K - STATIC AND DYNAMIC JAHN-TELLER DISTORTIONS IN THE CUN6 POLYHEDRON [J].

CHAUDHURI, P ;

ODER, K ;

WIEGHARDT, K ;

WEISS, J ;

REEDIJK, J ;

HINRICHS, W ;

WOOD, J ;

OZAROWSKI, A ;

STRATEMAIER, H ;

REINEN, D .

INORGANIC CHEMISTRY, 1986, 25 (17) :2951-2958

[9] MOLECULAR MECHANICS AND THE JAHN-TELLER EFFECT [J].

COMBA, P ;

ZIMMER, M .

INORGANIC CHEMISTRY, 1994, 33 (24) :5368-5369

[10] FACTORS INFLUENCING JAHN-TELLER DISTORTIONS IN 6-COORDINATE COPPER(II) AND LOW-SPIN NICKEL(II) COMPLEXES [J].

DEETH, RJ ;

HITCHMAN, MA .

INORGANIC CHEMISTRY, 1986, 25 (08) :1225-1233

← 1 2 3 4 →