Theoretical study of the d10-d8 interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)=C(L)Au(III)(R)2PH3] (R = -H -CH3;: L = -H, -CH3) systems

被引：29

作者：

Mendizabal, F ^{[1
]}

Zapata-Torres, G

Olea-Azar, C

机构：

[1] Univ Chile, Fac Sci, Dept Chem, Santiago 653, Chile

[2] Univ Chile, Millennium Inst Adv Studies Cell Biol & Biotechno, Santiago 653, Chile

[3] Fac Chem & Pharmaceut Sci, Dept Inorgan & Analyt Chem, Santiago 1, Chile

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 382卷 / 1-2期

关键词：

D O I：

10.1016/j.cplett.2003.09.157

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：

We have carried out an ab initio study designed to shed some light on the aurophilic attractions between Au(I) and Au(III) in the [PH3Au(I)C(L)=C(L)Au(III)(R)(2)PH3] (where R = -H, -CH3; L = -H, -CH3) model. Calculations carried out at the MP2 level revealed important facts such as the presence of an intramolecular aurophilic interaction in the cis-complexes that stabilizes them with respect to the trans-isomers. Using two additional models to study the intermolecular interaction between Au(1) and Au(111) we were able to estimate an interaction energy between 21 and 25 kJ mol(-1) at the MP2 level of calculation. Published by Elsevier B.V.

引用

页码：92 / 99

页数：8

共 50 条

[11] OXIDATIVE ADDITION OF METHYL-IODIDE TO A DINUCLEAR GOLD(I) COMPLEX - THE X-RAY CRYSTAL-STRUCTURE OF BIS[MU-(DIMETHYLDIMETHYLENEPHOSPHORANYL-C,C)]-IODOMETHYLDIGOLD(II)(AU-AU), AU2[(CH2)2P(CH3)2]2(CH3)I
FACKLER, JP
BASIL, JD
ORGANOMETALLICS, 1982, 1 (06) : 871 - 873
[12] Luminescent Au6Ag13 cage compounds of arylacetylides, metastable intermediates to Au5Ag8 complexes of {1,2,3-C6(C6H4R-4)3}3- (R = H, CH3, But)
Wei, HH
Zhang, LY
Yin, GQ
Shi, LX
Chen, ZN
ORGANOMETALLICS, 2005, 24 (16) : 3818 - 3820
[13] On the Pd-C bonding in RPdX and RPdL2X (R = CH3, C6H5; L = PH3; X = H, F, Cl, Br, I) compounds
Nizovtsev, Anton S.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 1028 : 92 - 97
[14] Synthesis and structure of gold complexes [Ph3PR]+[Au(CN)2I2-trans]-, R = Et, CH2Ph, Ph
Sharutin, V. V.
Sharutina, O. K.
Tarasova, N. M.
Efremov, A. N.
Eltsov, O. S.
RUSSIAN CHEMICAL BULLETIN, 2020, 69 (10) : 1892 - 1896
[15] Synthesis and structure of gold complexes [Ph3PR]+[Au(CN)2I2-trans]−, R = Et, CH2Ph, Ph
V. V. Sharutin
O. K. Sharutina
N. M. Tarasova
A. N. Efremov
O. S. Eltsov
Russian Chemical Bulletin, 2020, 69 : 1892 - 1896
[16] Theoretical Calculation of Thermodynamic and Kinetic Quantities for 1,3 Dipolar Cycloaddition Reactions Between Nitrile Sulfides R-CNS (R = H, CH3, Ph and Ph(CH3)3) with 7-10 Membered Simple Cycloalkynes
Rajaeian, Elahe
Mirzaei, Elham
Taherpour, Avat Arman
IRANIAN JOURNAL OF SCIENCE AND TECHNOLOGY TRANSACTION A-SCIENCE, 2017, 41 (A4): : 1139 - 1148
[17] Crystal structure of bis(4-methylimidizide)bis(4-methylimidizole)-gold(III)-methanol (1/2), {[(CH3)C3N2N2]2[(CH3)C3N2H3]2Au}•2CH3OH
Staples, RJ
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES, 2001, 216 (02): : 311 - 312
[18] Mixed-Valence Low Bandgap Photovoltaic Material: [Cu(II)Cu(I)(R)3(RH)2L4]•CH3COCH3 (R = C6H5COO; L = CH3COCH2C(OH)(CH3)2)
Abdullah, Norbani
Mohamadin, Mohammad Isa
RENEWABLE AND SUSTAINABLE ENERGY, PTS 1-7, 2012, 347-353 : 738 - +
[19] KINETICS AND THERMOCHEMISTRY OF CH3, C2H5, AND I-C3H7 - STUDY OF THE EQUILIBRIUM R + HBR REVERSIBLE R-H + BR
RUSSELL, JJ
SEETULA, JA
GUTMAN, D
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (10) : 3092 - 3099
[20] The limiting high temperature rotational partition function of nonrigid molecules I. General theory. II. CH4, C2H6, C3H3, CH(CH3)(3), C(CH3)(4) and CH3(CH2)(2)CH3. III. Benzene and its eleven methyl derivatives
Kassel, LS
JOURNAL OF CHEMICAL PHYSICS, 1936, 4 (04): : 276 - 282

← 1 2 3 4 5 →