SOS-DFPT-IGLO calculations of Co-59 NMR shielding parameters of hexacoordinated diamagnetic Co(III) complexes

被引：17

作者：

Chan, JCC

AuYeung, SCF

Wilson, PJ

Webb, GA

机构：

[1] CHINESE UNIV HONG KONG, DEPT CHEM, SHATIN, NEW TERRITORIES, HONG KONG

[2] UNIV SURREY, DEPT CHEM, GUILDFORD GU2 5XH, SURREY, ENGLAND

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 365卷 / 2-3期

关键词：

chemical shielding; cobalt; DFT; IGLO; SOS-DFPT; transition metal;

D O I：

10.1016/0166-1280(96)04494-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The Co-59 chemical shieldings of several hexacoordinated Co(III) complexes have been calculated by the sum-over-states density-functional-perturbation-theoretical method using individual gauges localized orbital (SOS-DFPT-IGLO). The Co TZVP basis set employed in the shielding calculation is tested by calculating the molecular properties of CoH and CoO. The results obtained indicate that the SOS-DFT-IGLO method shows promise in the calculation of Co-59 Shielding tensors.

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收藏

页码：125 / 130

页数：6

相关论文

共 49 条

[1] CRYSTAL STRUCTURE OF CARBONATOTETRA-AMMINECOBALT(III) BROMIDE [J].

BARCLAY, GA ;

HOSKINS, BF .

JOURNAL OF THE CHEMICAL SOCIETY, 1962, (FEB) :586-&

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] TEMPERATURE AND PRESSURE DEPENDENCE OF CO59 NUCLEAR RESONANCE CHEMICAL SHIFT [J].

BENEDEK, GB ;

ENGLMAN, R ;

ARMSTRONG, J .

JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (12) :3349-&

[4] LCAO X-ALPHA CALCULATIONS OF NUCLEAR MAGNETIC SHIELDING IN MOLECULES [J].

BIEGER, W ;

SEIFERT, G ;

ESCHRIG, H ;

GROSSMANN, G .

CHEMICAL PHYSICS LETTERS, 1985, 115 (03) :275-280

[5] CO-59 NMR CHEMICAL-SHIFTS OF COBALT(III) COMPLEXES - CORRELATIONS WITH PARAMETERS CALCULATED FROM LIGAND-FIELD SPECTRA [J].

BRAMLEY, R ;

BRORSON, M ;

SARGESON, AM ;

SCHAFFER, CE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (09) :2780-2787

[6] THEORETICAL DIPOLE-MOMENTS FOR THE 1ST-ROW TRANSITION-METAL HYDRIDES [J].

CHONG, DP ;

LANGHOFF, SR ;

BAUSCHLICHER, CW ;

WALCH, SP .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) :2850-2860

[7] POLYCRYSTALLINE CO-59 NMR-STUDIES OF METAL-LIGAND INTERACTION IN AXIALLY-SYMMETRICAL DIAMAGNETIC CO(III) COMPLEXES - CORRELATION OF DELTA(CO-59) WITH NQCC DELTA-E(AV) [J].

CHUNG, SC ;

CHAN, JCC ;

AUYEUNG, SCF ;

XU, X .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (49) :12685-12690

[8] SOLID-STATE NMR-STUDIES OF D-BLOCK AND P-BLOCK METAL NUCLEI - APPLICATIONS TO ORGANOMETALLIC AND COORDINATION CHEMISTRY [J].

DAVIES, JA ;

DUTREMEZ, S .

COORDINATION CHEMISTRY REVIEWS, 1992, 114 (02) :201-247

[9]

Dunlap B. I., 1990, ADV QUANTUM CHEM, V21, P317, DOI [10.1016/S0065-3276(08)60603-6, DOI 10.1016/S0065-3276(08)60603-6]

[10] THE CO-59 NUCLEAR-MAGNETIC-RESONANCE SPECTRA OF POLYCRYSTALLINE COMPLEXES [J].

EATON, DR ;

BUIST, RJ ;

SAYER, BG .

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1987, 65 (06) :1332-1335

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