Insights into metal-ligand and metal-metal interaction in coinage metal triangles. Insights of d10-d10, d10-d8 and d8-d8 contacts from [Au3In(CH3N=COCH3)3] (n=2, 4, 6) via relativistic DFT calculations

被引：6

作者：

Guajardo Maturana, R. ^{[1
,2
]}

Munoz-Castro, A. ^{[3
]}

机构：

[1] Univ Andres Bello, Doctorado Fis Quim Mol, Republ 275, Santiago, Chile

[2] Pontificia Univ Catolica Chile, Fac Quim, Dept Quim Inorgan, Vicuna Mackenna 4860, Santiago, Chile

[3] Grp Quim Inorgan Mat Mol, Llano Subercaceaux 2801, Santiago, Chile

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 651卷

关键词：

DENSITY-FUNCTIONAL THEORY; CLOSED-SHELL ATTRACTION; NONCOVALENT INTERACTION; SEMICONDUCTOR CLUSTERS; AUROPHILIC ATTRACTION; GOLD(I) COMPLEXES; MODEL; ABSORPTION; CHEMISTRY; ENERGIES;

D O I：

10.1016/j.cplett.2016.03.013

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 successive addition of one, two and three equivalents of iodide to [Au-3(CH3N=COCH3)(3)], gives rise to the [Au3In(CH3N=COCH3)(3)] (n = 2, 4, 6) oxidized systems. Such structures have been studied by using scalar relativistic DFT calculations and TD-DFT. Our results demonstrate a stronger ligand-to-metal charge donation, which increases in covalency. The long metal-metal contacts observed through the series result from the similarly population of bonding, non-bonding and slightly anti-bonding combinations of the 6s-Au atomic shells in the [Au-3](n+) core, leading to distances in the range of the sum of their van der Waals radii for all the systems. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：34 / 38

页数：5

共 44 条

[1]

Adams R.D., 2009, ACCOUNTS CHEM RES, V42, P1460

[2] Semiconductor clusters, nanocrystals, and quantum dots [J].

Alivisatos, AP .

SCIENCE, 1996, 271 (5251) :933-937

[3] Transition-metal receptor systems for the selective recognition and sensing of anionic guest species [J].

Beer, PD .

ACCOUNTS OF CHEMICAL RESEARCH, 1998, 31 (02) :71-80

[4] Cyclic trinuclear copper(I), silver(I), and gold(I) complexes: a theoretical insight [J].

Caramori, Giovanni F. ;

Piccoli, Rafael M. ;

Segala, Maximiliano ;

Munoz-Castro, Alvaro ;

Guajardo-Maturana, Raul ;

Andrada, Diego M. ;

Frenking, Gernot .

DALTON TRANSACTIONS, 2015, 44 (01) :377-385

[5] NCIPLOT: A Program for Plotting Noncovalent Interaction Regions [J].

Contreras-Garcia, Julia ;

Johnson, Erin R. ;

Keinan, Shahar ;

Chaudret, Robin ;

Piquemal, Jean-Philip ;

Beratan, David N. ;

Yang, Weitao .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, 7 (03) :625-632

[6]

Corbett J. D., 1992, MODERN PERSPECTIVES

[7] Gold nanoparticles: Assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology [J].

Daniel, MC ;

Astruc, D .

CHEMICAL REVIEWS, 2004, 104 (01) :293-346

[8]

Dyall K.G., 2007, Introduction to Relativistic Quantum Chemistry

[9] Density functional theory with London dispersion corrections [J].

Grimme, Stefan .

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2011, 1 (02) :211-228

[10] CONDUCTOR-LIKE SCREENING MODEL FOR REAL SOLVENTS - A NEW APPROACH TO THE QUANTITATIVE CALCULATION OF SOLVATION PHENOMENA [J].

KLAMT, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (07) :2224-2235

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