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

Show simple item record Sundholm, Dage Rabaa, Hassan Chiheb, Mohammed Balch, Alan L. 2020-09-12T22:58:07Z 2021-12-18T03:45:31Z 2019-10-14
dc.identifier.citation 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 .
dc.identifier.other PURE: 127110320
dc.identifier.other PURE UUID: f6068e25-32ac-429c-9648-57960b5027ff
dc.identifier.other WOS: 000490025700003
dc.identifier.other ORCID: /0000-0002-2367-9277/work/64000263
dc.description.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. en
dc.format.extent 8
dc.language.iso eng
dc.relation.ispartof Zeitschrift für anorganische und allgemeine Chemie
dc.rights unspecified
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject AB-INITIO
dc.subject AU
dc.subject Ab initio calculations
dc.subject BASIS-SETS
dc.subject CHEMISTRY
dc.subject Density functional calculations
dc.subject Gold
dc.subject ISOCYANIDE
dc.subject Molecular modeling
dc.subject SOLID-STATE
dc.subject Structure elucidation
dc.subject 116 Chemical sciences
dc.title Predicting Stable Molecular Structures for (RNC)(2)(AuX)-X-I Complexes en
dc.type Article
dc.contributor.organization Department of Chemistry
dc.description.reviewstatus Peer reviewed
dc.relation.issn 0044-2313
dc.rights.accesslevel openAccess
dc.type.version acceptedVersion

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