Pregled bibliografske jedinice broj: 197481
The crystal and molecular structures of anhydrous and aqua bis(N, N-dialkylglycinato)copper(II) complexes: experiment and theory
The crystal and molecular structures of anhydrous and aqua bis(N, N-dialkylglycinato)copper(II) complexes: experiment and theory // XIVth Croatian-slovenian Crystallographic Meeting, Book of Abstracts / Popović, Stanko (ur.).
Zagreb: Hrvatska kristalografska zajednica HAZU, 2005. str. 52-52 (predavanje, međunarodna recenzija, sažetak, znanstveni)
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Naslov
The crystal and molecular structures of anhydrous
and aqua bis(N, N-dialkylglycinato)copper(II)
complexes: experiment and theory
Autori
Sabolović, Jasmina ; Kaitner, Branko
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
XIVth Croatian-slovenian Crystallographic Meeting, Book of Abstracts
/ Popović, Stanko - Zagreb : Hrvatska kristalografska zajednica HAZU, 2005, 52-52
Skup
XIVth Croatian-Slovenian Crystallographic Meeting
Mjesto i datum
Vrsar, Hrvatska, 15.06.2005. - 17.06.2005
Vrsta sudjelovanja
Predavanje
Vrsta recenzije
Međunarodna recenzija
Ključne riječi
copper(II) complexes ; alkylated amino acids ; crystal structure ; Force Field Method
Sažetak
The crystal and molecular structures of the copper(II) complexes with N, N-dimethylglycine (1) and N, N-diethylglycine (2) have been determined using the X-ray diffraction techniques. Crystal Data: (1) C8H16CuN2O4· H2O, Orthorhombic, Pbca, a = 11.2995(16), b = 12.4165(19), c = 17.531(2) Å ; ; , V = 2459.7(6) Å ; ; 3, Z = 8, 3496 independent observed reflections, R [I > 2(sigma)I] = 0.042 ; (2) C12H24CuN2O4, Monoclinic, P21/c, a = 9.9151(8), b = 7.4321(8), c = 21.2665(19) Å ; ; , (beta) = 103.122(7)°, V = 1526.2(2) Å ; ; 3, Z = 4, 3331 independent observed reflections, R [I > 2(sigma)I] = 0.037. In this paper we examine the ability of recently reported molecular mechanics force field FFW [J. Sabolović, C. S. Tautermann, T. Loerting, K. R. Liedl, Inorg. Chem. 42 (2003) 2268] to reproduce the unit cell dimensions and molecular conformations of the novel crystal structures of the two trans bis(N, N- dialkylglycinato)copper(II) complexes. The FFW force field has been developed especially for modelling anhydrous and aqua cis and trans copper(II) amino acidates in simulated crystalline surroundings and in vacuo. The very good reproduction of the two complexes’ unit cell dimensions (the relative errors are smaller than 3.5%) as well as of the molecular structures (see the match between experimental (dark) and theoretical FFW (light) crystal structures in the figures below) proves the FFW’ s suitability for modelling bis(amino acidato)copper(II) complexes. The comparison of experimental and simulated crystalline with calculated vacuum structures points out the impact of the crystal packing forces on the copper(II) coordination geometry as well as on the chelate rings’ geometry. Additionally, the effect of two waters of crystallisation in aquabis(N, N- dimethylglycinato)copper(II) dihydrate [T. S. Cameron, K. Prout, F. J. C. Rossoti, D. Steele, J. Chem. Soc. Dalton Trans. (1973) 2626] relative to the novel crystalline molecular structure of aquabis(N, N-imethylglycinato)copper(II) is examined. The combined experimental and theoretical study is aimed at understanding how the sterical interactions caused by methyl and ethyl substituents (replacing two amino hydrogen atoms) may affect the structural properties of the copper(II) glycinato complexes in the solid state and vacuum.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
