title: Three-dimensional Hydrogen Bonding Network in the Structures of (Dimethylcyanamide)cobalt(II) Complexes
metadata.name: dc.contributor.author
metadata.value: Andrusenko, Elena V.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Novikov, Alexander S.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Starova, Galina L.
metadata.lang: -
metadata.name: dc.contributor.author
metadata.value: Bokach, Nadezhda A.
metadata.lang: -
metadata.name: dc.date.accessioned
metadata.value: 2016-04-15T15:32:16Z
metadata.lang: -
metadata.name: dc.date.available
metadata.value: 2016-04-15T15:32:16Z
metadata.lang: -
metadata.name: dc.date.issued
metadata.value: 2016
metadata.lang: -
metadata.name: dc.identifier.issn
metadata.value: 0020-1693
metadata.lang: -
metadata.name: dc.identifier.uri
metadata.value: http://hdl.handle.net/11701/2100
metadata.lang: -
metadata.name: dc.description.abstract
metadata.value: Two complexes trans-[Co(NCNMe2)2(H2O)4]X2•2H2O ([1]X2•2H2O; X = Cl, Br) were prepared by the reaction of CoX2•6H2O with 2 equiv of NCNMe2 in methanol and isolated in excellent (98%) yields. The complexes were characterized by elemental analyses (C, H, N), high resolution ESI, IR spectroscopies, and their molecular structures were determined by a single-crystal X-ray diffraction. In [1]X2•2H2O, the hydrogen bonding between the counterions X– and both ligated and crystallization water molecules responsible for the formation of a 3D-network. Based on quantum chemical DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (AIM method) these interactions can be classified as weak (HO–H•••X–, X–•••H–OH, and HO–H•••X– contacts, 2.5–3.5 kcal/mol) and moderate (HO–H•••OH2 contacts, 5.7–6.3 kcal/mol) strength hydrogen bonds mainly due to electrostatics.
metadata.lang: en_GB
metadata.name: dc.language.iso
metadata.value: en
metadata.lang: en_GB
metadata.name: dc.publisher
metadata.value: Elsevier
metadata.lang: en_GB
metadata.name: dc.relation.ispartofseries
metadata.value: Inorganica Chimica Acta;vol. 447
metadata.lang: -
metadata.name: dc.subject
metadata.value: dialkylcyanamides
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: cobalt complexes
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: hydrogen bonding
metadata.lang: en_GB
metadata.name: dc.subject
metadata.value: X-ray study
metadata.lang: en_GB
metadata.name: dc.title
metadata.value: Three-dimensional Hydrogen Bonding Network in the Structures of (Dimethylcyanamide)cobalt(II) Complexes
metadata.lang: en_GB
metadata.name: dc.type
metadata.value: Article
metadata.lang: en_GB
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resources.url: https://dspace.spbu.ru/bitstream/11701/2100/1/%d0%bf%d0%bb%d0%b0%d0%bd.docx
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