Inter- and intramolecular non-covalent interactions in 1-methylimidazole-2-carbaldehyde complexes of copper, silver, and gold

Koskinen, Laura; Jääskeläinen, Sirpa; Hirva, Pipsa; Haukka, Matti

doi:10.1016/j.solidstatesciences.2014.06.012

Cited by 8 publications

(7 citation statements)

References 110 publications

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“…There have also been occasional reports of short contacts between [PdCl 4 ] 2– anions, also square planar, but detailed comments were again rare 5. Similarly, we have observed short Cl ··· Cl contacts between molecules of (tetrathiophene)AuCl 3 ;6 such contacts between neutral complexes of Au X 3 have been mentioned by other authors, although only in one paper was more detailed comment made on the phenomenon 7…”

Section: Introductionsupporting

confidence: 74%

Two‐Dimensional Networks of [AuCl₄]^– and [AuBr₄]^– Anions

Döring

Jones

2016

Zeitschrift anorg allge chemie

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Several salts of protonated amines and aza-aromatics with [AuCl 4 ]and [AuBr 4 ]anions contain two-dimensional ("square") anionic networks that display short halogen···halogen contacts. The Au 4 930 quadrilaterals formed by neighboring anions of the networks are to a good approximation squares, with sides of around 7.5 Å for tetrachloridoaurates and 8 Å for tetrabromidoaurates. Scheme 1. Formulae of the structures. Results and DiscussionCompound 1 crystallizes in space group P2 1 /c with one formula unit in the asymmetric unit ( Figure 1, Table 1). Both hydrogen atoms of the NH 2 group are involved in hydrogen bonds to metal-bonded chlorine, [8,9] but these contacts are not the focus of interest here. Instead, we concentrate on the Cl···Cl interactions between anions. These result in a "square" network parallel to the ab plane ( Figure 2). Here, as for the other compounds (see below), the description "square" is a major oversimplification, because the individual anions are significantly rotated and tilted with respect to their neighbors to form an irregular and rather corrugated network. However, the individual Au 4 quadrilaterals are to a reasonable approximation square, with side lengths 7.23 Å, 7.63 Å, and angles 84°, 96°.

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Section: Introductionsupporting

confidence: 74%

Two‐Dimensional Networks of [AuCl₄]^– and [AuBr₄]^– Anions

Döring

Jones

2016

Zeitschrift anorg allge chemie

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“…The small values of the electron density at BCP, ρ c (r), together with small and positive values of its Laplacian at BCP, ∇ 2 ρ c (r), point towards a closed-shell type of interactions and fall within the range reported for the metallophilic interactions of group 11 so far. [68][69][70][71][72][73] The negative sign of the total energy density at BCP H c = G c + V c , where G c and V c denote the kinetic and potential energy densities at BCP, respectively, indicates a stabilizing interaction with electron sharing. 74 This is reflected in the delocalization index δ(Au,Au′) which provides the average number of electrons shared between (bonding) atoms at BCP.…”

Section: Theoretical Resultsmentioning

confidence: 99%

Noncovalent interactions determine the conformation of aurophilic complexes with 2-mercapto-4-methyl-5-thiazoleacetic acid ligands

et al. 2015

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We report the synthesis of three gold(i) complexes [Au(H(2)-mmta)(2)]Cl·(3)H(2)O (1), Na(3)[Au(mmta)(2)]·6H(2)O (2) and Na(3)[Au(mmta)(2)]·10.5H(2)O (3) (H(2)-mmta = 2-mercapto-4-methyl-5-thiazoleacetic acid) in which the Au(i) centre is incorporated either in cationic or anionic units of the [Au(SR)(2)](+/-) type depending on the protonation state of the ligand. All structures were characterized by single crystal X-ray analysis and found to exhibit unsupported aurophilic interactions leading to the formation of dimeric [Au(2)(H(2)-mmta)(4)](2+) and [Au(2)(mmta)(4)](6-) species. By applying several ab initio interpretative techniques we examine the character of the intermolecular interactions stabilizing the eclipsed arrangement of the aurophilic dimers formed in 1-3.

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“…The bonding in 1 – 4 and 6 was analyzed using QTAIM, which rationalizes bonding by determining critical points (CPs) in the electron density function, ρ( r ), , and has previously been applied to group 11 metallophilic interactions. − QTAIM analysis was performed using ORCA 4.0.1 , and the MultiWFN 3.6 software package; see section S3.1.2 for full details. Bond critical points (BCPs) were located between the metal centers for 1 , 2 , and 6 , suggesting a metallophilic interaction (Figure S13).…”

Section: Resultsmentioning

confidence: 99%