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

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11 Citations (Scopus)

Abstract

© 2016 Elsevier B.V. All rights reserved. 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.
Original languageEnglish
Pages (from-to)142-149
Number of pages8
JournalInorganica Chimica Acta
Volume447
Issue number447
DOIs
Publication statusPublished - 2016

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Cobalt
density distribution
Hydrogen bonds
molecular structure
cobalt
methyl alcohol
crystallization
electrostatics
hydrogen bonds
formalism
Electronic density of states
high resolution
single crystals
hydrogen
Crystallization
diffraction
Discrete Fourier transforms
Molecular structure
water
spectroscopy

Cite this

@article{e773a349f0aa4bb1a8da56e2a3f1addf,
title = "Three-dimensional hydrogen bonding network in the structures of (dimethylcyanamide)cobalt(II) complexes",
abstract = "{\circledC} 2016 Elsevier B.V. All rights reserved. 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.",
author = "E.V. Andrusenko and A.S. Novikov and G.L. Starova and N.A. Bokach",
note = "cited By 3",
year = "2016",
doi = "10.1016/j.ica.2016.03.046",
language = "English",
volume = "447",
pages = "142--149",
journal = "Inorganica Chimica Acta",
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publisher = "Elsevier",
number = "447",

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TY - JOUR

T1 - Three-dimensional hydrogen bonding network in the structures of (dimethylcyanamide)cobalt(II) complexes

AU - Andrusenko, E.V.

AU - Novikov, A.S.

AU - Starova, G.L.

AU - Bokach, N.A.

N1 - cited By 3

PY - 2016

Y1 - 2016

N2 - © 2016 Elsevier B.V. All rights reserved. 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.

AB - © 2016 Elsevier B.V. All rights reserved. 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.

U2 - 10.1016/j.ica.2016.03.046

DO - 10.1016/j.ica.2016.03.046

M3 - Article

VL - 447

SP - 142

EP - 149

JO - Inorganica Chimica Acta

JF - Inorganica Chimica Acta

SN - 0020-1693

IS - 447

ER -