Predicting Stable Molecular Structures for (RNC)(2)(AuX)-X-I Complexes

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http://hdl.handle.net/10138/319303

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Sundholm , D , Rabaa , H , Chiheb , M & Balch , A L 2019 , ' Predicting Stable Molecular Structures for (RNC)(2)(AuX)-X-I Complexes ' , Zeitschrift für anorganische und allgemeine Chemie , vol. 645 , no. 18-19 , pp. 1127-1134 . https://doi.org/10.1002/zaac.201900134

Title: Predicting Stable Molecular Structures for (RNC)(2)(AuX)-X-I Complexes
Author: Sundholm, Dage; Rabaa, Hassan; Chiheb, Mohammed; Balch, Alan L.
Contributor organization: Department of Chemistry
Date: 2019-10-14
Language: eng
Number of pages: 8
Belongs to series: Zeitschrift für anorganische und allgemeine Chemie
ISSN: 0044-2313
DOI: https://doi.org/10.1002/zaac.201900134
URI: http://hdl.handle.net/10138/319303
Abstract: Calculations have been performed at the MP2 and DFT levels for investigating the reasons for the difficulties in synthesizing bis(isocyanide)gold(I) halide complexes. Three-coordinated gold(I) complexes of the type (R3P)(2)(AuX)-X-I (1) can be synthesized, whereas the analogous isocyanide complexes (RNC)(2)(AuX)-X-I (2) are not experimentally known. The molecular structures of (R3P)(2)(AuX)-X-I (X = Cl, Br, and I) and (RNC)(2)(AuX)-X-I with X = halide, cyanide, nitrite, methylthiolate, and thiocyanate are compared and structural differences are discussed. Calculations of molecular properties elucidate which factors determine the strength of the gold-ligand interactions in (RNC)(2)(AuX)-X-I. The linear bonding mode of RNC favors a T-shaped geometry instead of the planar Y-shaped trigonal structure of (R3P)(2)(AuX)-X-I complexes that have been synthesized. An increased polarity of the Au-X bond in 2 leads to destabilization of the Y-shaped structure. Chalcogen-containing ligands or cyanide appear to be good X-ligand candidates for synthesis of (RNC)(2)(AuX)-X-I complexes.
Subject: AB-INITIO
AU
AUROPHILIC INTERACTIONS
Ab initio calculations
BASIS-SETS
CARBENE COMPLEXES
CHEMISTRY
DINUCLEAR GOLD(I) COMPLEXES
Density functional calculations
Gold
ISOCYANIDE
LUMINESCENCE
Molecular modeling
SOLID-STATE
Structure elucidation
116 Chemical sciences
Peer reviewed: Yes
Rights: unspecified
Usage restriction: openAccess
Self-archived version: acceptedVersion


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