AN ASED MO CALCULATION OF THE ENERGY-LEVELS OF A COPPER(III) COMPLEX - THE (BIS(MALEONITRILEDITHIOLATO)COPPER(III))- COMPLEX ANION

被引：1
作者：
LUNDEEN, M
机构：
[1] Division of Chemistry, Ataturk Egitim Fakultesi, Marmara University, 81040 Istanbul, Fikirtepe
来源：
POLYHEDRON | 1991年 / 10卷 / 20-21期
关键词：
D O I：
10.1016/S0277-5387(00)86198-7
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The molecular orbitals of bis(maleonitriledithiolato)copper(III)- were calculated by the ASED-MO method. The empty molecular orbital with 25% 3dx2-y2 (Cu) orbital character also has 41% 3s, 3p, 3d (S) and 34% 2s, 2p (C, N) atomic orbital character. Empty antibonding pi-upsilon (S) levels are below this molecular orbital. The HOMO is a pi-upsilon (S) level which has 26% 3dxz+yz character. An almost pure pi-h (S) level is below the HOMO and is followed by the b2g (pi*), pi-upsilon (S), pi-h (S), b4g (pi*), a1g (sigma*), and b3g (pi*) molecular orbitals. The sigma --> sigma* transitions from the sigma-C-s molecular orbitals to the empty molecular orbital with 25% 3dx2-y2 (Cu) atomic orbital contribution in it, which is fully allowed, is calculated to have an average oscillator strength of 1.40.
引用
收藏
页码：2377 / 2380
页数：4
相关论文
共 50 条
[41]   PREPARATION AND CHARACTERIZATION OF COBALT(III)-COPPER(II) MIXED METAL POLYNUCLEAR COMPLEX [J].
DASH, AC ;
NANDA, RK ;
DAS, N .
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 1991, 30 (06) :538-540
[42]   COMBUSTION OF COMPLEX PERCHLORATES AND NITRATES OF COPPER (II), NICKEL (II), AND COBALT (III) [J].
GORBUNOV, VV ;
SHIDLOVS.AA ;
SHMAGIN, LF .
COMBUSTION EXPLOSION AND SHOCK WAVES, 1971, 7 (04) :518-520
[43]   Mechanistic investigations of ruthenium(III) catalyzed oxidation of pentoxifylline by copper(III) periodate complex in aqueous alkaline medium [J].
Shweta J. Malode ;
Jyothi C. Abbar ;
Sharanappa T. Nandibewoor .
Monatshefte für Chemie - Chemical Monthly, 2011, 142 :469-479
[44]   Mechanistic investigations of ruthenium(III) catalyzed oxidation of pentoxifylline by copper(III) periodate complex in aqueous alkaline medium [J].
Malode, Shweta J. ;
Abbar, Jyothi C. ;
Nandibewoor, Sharanappa T. .
MONATSHEFTE FUR CHEMIE, 2011, 142 (05) :469-479
[45]   THE OXIDATION REACTIONS OF A COPPER(II) TRIPEPTIDEAMIDE BY DIOXYGEN AND HYDROGEN-PEROXIDE TO FORM A STABLE COPPER(III) COMPLEX [J].
HINTON, JP ;
LEE, HD ;
MARGERUM, DW .
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1987, 193 :238-INOR
[46]   A kinetic investigation of the oxidation of dl-pipecolinate by bis(hydrogenperiodato)argentate(III) complex anion [J].
Hongmei Shi ;
Shipeng Liu ;
Shigang Shen ;
Shuying Huo ;
Weijun Kang .
Transition Metal Chemistry, 2009, 34 :821-826
[47]   A kinetic investigation of the oxidation of dl-pipecolinate by bis(hydrogenperiodato)argentate(III) complex anion [J].
Shi, Hongmei ;
Liu, Shipeng ;
Shen, Shigang ;
Huo, Shuying ;
Kang, Weijun .
TRANSITION METAL CHEMISTRY, 2009, 34 (08) :821-826
[48]   Kinetics and mechanism of oxidation of N-methylethylamine by bis(hydrogenperiodato)argentate(III) complex anion [J].
Guo, Yukun ;
Shi, Hongmei ;
Huo, Shuying ;
Shen, Shigang .
TRANSITION METAL CHEMISTRY, 2011, 36 (01) :59-64
[49]   Kinetics and mechanism of oxidation of N-methylethylamine by bis(hydrogenperiodato)argentate(III) complex anion [J].
Yukun Guo ;
Hongmei Shi ;
Shuying Huo ;
Shigang Shen .
Transition Metal Chemistry, 2011, 36 :59-64
[50]   Neutral Five-Coordinate Arylated Copper(III) Complex: Key Intermediate in Copper-Mediated Arene Trifluoromethylation [J].
Wang, Guangyu ;
Li, Man ;
Leng, Xuebing ;
Xue, Xiaosong ;
Shen, Qilong .
CHINESE JOURNAL OF CHEMISTRY, 2022, 40 (16) :1924-1930
12345