SCALAR RELATIVISTIC EFFECTS ON O-17 NMR CHEMICAL-SHIFTS IN TRANSITION-METAL OXO COMPLEXES - AN AB-INITIO ECP/DFT STUDY

被引：90
作者：
KAUPP, M [1 ]
MALKIN, VG [1 ]
MALKINA, OL [1 ]
SALAHUB, DR [1 ]
机构：
[1] MAX PLANCK INST FESTKORPERFORSCH,D-70569 STUTTGART,GERMANY
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1995年 / 117卷 / 06期
关键词：
D O I：
10.1021/ja00111a032
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
[No abstract available]
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页码：1851 / 1852
页数：2
相关论文
共 30 条
[1]   ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].
ANDRAE, D ;
HAUSSERMANN, U ;
DOLG, M ;
STOLL, H ;
PREUSS, H .
THEORETICA CHIMICA ACTA, 1990, 77 (02) :123-141
[2]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[3]   AB-INITIO ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR ELEMENTS OF GROUPS 13-17 [J].
BERGNER, A ;
DOLG, M ;
KUCHLE, W ;
STOLL, H ;
PREUSS, H .
MOLECULAR PHYSICS, 1993, 80 (06) :1431-1441
[4]   ANALYSIS OF NONDYNAMIC CORRELATION IN THE METAL-LIGAND BOND - PAULI REPULSION AND ORBITAL LOCALIZATION IN MNO-4(-) [J].
BUIJSE, MA ;
BAERENDS, EJ .
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (06) :4129-4141
[5]   ABINITIO MOLECULAR-ORBITAL STUDIES OF CHEMICAL SHIELDING IN TRANSITION-METAL COMPOUNDS - MO-95 SHIELDING IN MOLYBDATE AND THIOMOLYBDATE [MOONS(4-N)]2- ANIONS [J].
COMBARIZA, JE ;
ENEMARK, JH ;
BARFIELD, M ;
FACELLI, JC .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (19) :7619-7621
[6]   ABINITIO MOLECULAR-ORBITAL STUDIES OF MO-95, O-17, AND S-33 CHEMICAL SHIELDING IN TRANSITION-METAL COMPOUNDS [J].
COMBARIZA, JE ;
BARFIELD, M ;
ENEMARK, JH .
JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (14) :5463-5470
[7]  
CREMER D, 1993, ISR J CHEM, V33, P369
[8]   ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 1ST-ROW TRANSITION-ELEMENTS [J].
DOLG, M ;
WEDIG, U ;
STOLL, H ;
PREUSS, H .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) :866-872
[9]  
ELLIS PD, 1993, NATO ASI SER, P539
[10]  
FIGGIS BN, 1962, P R SOC, P469
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