Three-dimensional hydrogen bonding network in the structures of (dimethylcyanamide)cobalt(II) complexes

Andrusenko, Elena V.; Novikov, Alexander S.; Старова, Галина Л.; Bokach, Nadezhda A.

doi:10.1016/j.ica.2016.03.046

Cited by 17 publications

(4 citation statements)

References 38 publications

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“…In order to investigate the nature of the Pb ··· I and I ··· I contacts in 1 , DFT calculations and topological analysis of the electron density distribution within the framework of Bader's theory (QTAIM method) were performed for oligomeric cluster of 1 (see Supporting Information). Previously, this approach was used by us for upon studies of various non‐covalent interactions in solid state , . Results are summarized in Table ; the Poincare–Hopf relationship was satisfied, and all critical points were found.…”

Section: Resultsmentioning

confidence: 93%

Polymeric Lead(II) Iodoacetate: Pb···I and I···I Non‐Covalent Interactions in the Solid State

2019

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Section: Resultsmentioning

confidence: 93%

Polymeric Lead(II) Iodoacetate: Pb···I and I···I Non‐Covalent Interactions in the Solid State

2019

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“…Inspection of the CCDC database reveals similar distortion of the linear geometry of the M–N–C fragment for other octahedral cyanamide complexes. Thus, in the ruthenium complexes [RuCl(bpy)(CO) 2 (NCNR 2 )] the value of the Ru–N–C angles is 170.0(2)° for R=Me and 162.7(3)° for R=Et, in the cobalt complexes [Co(H 2 O) 4 (NCNR 2 ) 2 ]X 2 , the Co–N–C angles are 171.9(3)° for R=Me and 164.5(4)° for R 2 =−(CH 2 ) 5 − and 168.1(3) for R 2 =−(CH 2 ) 2 O(CH 2 ) 2 − . Significant deviation of the Pt–N–C angle (160.9(2)°) from linearity was also observed for the square‐planar complex trans ‐[PtCl 2 (Me 2 SO)(NCNMe 2 )], where the NCNMe 2 ligand is situated trans to Me 2 SO, exhibiting great trans ‐influence …”

Section: Resultsmentioning

confidence: 99%

Cyclometalated Iridium(III) Complexes Featuring Disubstituted Cyanamides

et al. 2018

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The neutral cyclometalated iridium(III) complexes [Ir(ppy) 2 Cl (NCNR 2 )] [ppy = 2-phenylpyridinato-C 2 ,N, R = Me 3 a, Et 3 b, 1 = 2 C 5 H 10 3 c] were prepared via the reaction of the chlorobridged dimer [Ir 2 (ppy) 4 (μ-Cl) 2 ] (1) with corresponding dialkylcyanamides NCNR 2 (2 a-c) and 3 a-c were isolated in 74-85% yields. The cationic cyclometalated iridium(III) complex [Ir (ppy) 2 (NCNMe 2 ) 2 ](OTf) (4) was obtained by replacement of chloride ligands with NCNMe 2 in 1 in the presence of AgOTf. UV/Vis absorption and emission properties of 3 a À c and 4 were studied; these complexes exhibit luminescence in the solid state upon photoexcitation (340 nm, 77 K). The characteristic feature of the X-ray structures of 3 a-c is a deviation of the fragment Ir-N-C from linearity by 13.8(5)-22.8(3)°. Quantum chemical DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (AIM method) performed for 3 a-c demonstrated that the Ir-N-C fragments in the optimized equilibrium structures of [Ir(ppy) 2 Cl(NCNR 2 )] significantly deviate from the linearity (by 19.8-30.7°) and indicated that the Ir-N contacts between the metal centers and dialkylcyanamide ligands are relatively weak (24-30 kcal/mol) and have a closed-shell dative interactions character. The charge decomposition analysis (CDA) shows existence of {M} ! L donation with almost negligible contribution of the {M}!L back-donation in 3 a-c.

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“…Recently Bokach et al reported the synthesis of two Co(II) (dimethylcyanamide) complexes along with the structural details of their dihydrate complexes trans -[Co(H 2 O) 4 (NCNMe 2 ) 2 ]X 2 ·2H 2 O [ 77 ]. A key feature of the X-ray crystal structure was the hydrogen bonding of the counter anion and the ligated water of crystallization.…”

Section: Synthetic Applications Of Substituted Cyanamidesmentioning

confidence: 99%