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Pregled bibliografske jedinice broj: 314898

The effect of hydrogen bonding in two crystal modifications of aquabis(N, N-dimethylglycinato-<kappa>N, <kappa>O)copper(II): experimental and theoretical study


Sabolović, Jasmina; Kaitner, Branko
The effect of hydrogen bonding in two crystal modifications of aquabis(N, N-dimethylglycinato-N, O)copper(II): experimental and theoretical study // Inorganica Chimica Acta, 361 (2008), 8; 2424-2436 doi:10.1016/j.ica.2007.12.016 (međunarodna recenzija, članak, znanstveni)


Naslov
The effect of hydrogen bonding in two crystal modifications of aquabis(N, N-dimethylglycinato-<kappa>N, <kappa>O)copper(II): experimental and theoretical study

Autori
Sabolović, Jasmina ; Kaitner, Branko

Izvornik
Inorganica Chimica Acta (0020-1693) 361 (2008), 8; 2424-2436

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Amino acid; Copper; X-ray diffraction; Molecular mechanics; Crystal lattice effects; Crystal simulation

Sažetak
From the crystals of trans aquabis(N, N-dimethylglycinato-kN, kO)copper(II) dihydrate (compound 1, space group P212121) novel crystal structure of trans aquabis(N, N-dimethylglycinato-kN, kO)copper(II) (compound 2, space group Pbca) was obtained and analysed by X-ray diffraction. In the crystal structure 1, the O&#8211; H&#903; &#903; &#903; O hydrogen bonds form three-dimensional network. In the crystal structure 2, two-dimensional layers stacking to each other are formed, with non-polar N, N-dimethyl groups placed on the opposite sides of the layers, and with the polar part in the middle forming C=O&#903; &#903; &#903; O&#8211; H and C&#8211; H&#903; &#903; &#903; O hydrogen bonds. Different hydrogen bonding patterns in 1 and 2 do not pronouncedly affect molecular geometry of the title compound. Molecular mechanics force field suited for studying the properties of bis(amino acidato)copper(II) complexes in the solid state can follow the differences between the experimental molecular structures in the two diverse crystalline surroundings. To make possible direct comparison between crystal lattices, the force field was applied to predict unit cell packing of supposed anhydrous bis(N, N-dimethylglycinato)copper(II) in space group Pbca. Relative intermolecular energies of hypothetic anhydrous crystal and simulated 1 and 2 crystals are discussed. On the basis of experimental and theoretical results we conclude that the main effect of two water molecules of crystallisation in 1 is to stabilise the crystal packing via hydrogen bonding, whilst similar pyramidal copper(II) coordination geometry in 1 and 2 is due to axially coordinated water molecule and its intermolecular interactions.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Projekt / tema
022-0222148-2822 - Modeliranje i međudjelovanje kompleksa prijelaznih metala i bioliganada (Jasmina Sabolović, )
098-1191344-2860 - Proučavanje biomakromolekula računalnim metodama i razvoj novih algoritama (Sanja Tomić, )
119-1193079-3069 - Novi organski i koordinacijski spojevi - sinteza i suodnos struktura-svojstvo (Branko Kaitner, )

Ustanove
Institut za medicinska istraživanja i medicinu rada, Zagreb,
Prirodoslovno-matematički fakultet, Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


Uključenost u ostale bibliografske baze podataka:


  • CA Search (Chemical Abstracts)


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