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
Fourteenth Croatian-Slovenian Crystallographic Meeting, Book of Abstracts Programme / Cetina, Mario ; Popović, Stanko ; Štefanić, Zoran ; Višnjevac, Aleksandar - Zagreb : Hrvatska akademija znanosti i umjetnosti (HAZU) ; Hrvatska Kristalografska Zajednica, 2005

Skup
Fourteenth Croatian-Slovenian Crystallographic Meeting

Mjesto i datum
Vrsar, Hrvatska, 15.06.2005. - 17.06.2005

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
X-ray crystal structure; MM; force field; simulation; prediction; copper(II); complex; N; N-dialkylglycine

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) &Aring ; ; , V = 2459.7(6) &Aring ; ; 3, Z = 8, 3496 independent observed reflections, R [I > 2sI] = 0.042 ; (2) C12H24CuN2O4, Monoclinic, P21/c, a = 9.9151(8), b = 7.4321(8), c = 21.2665(19) &Aring ; ; , b = 103.122(7)°, V = 1526.2(2) &Aring ; ; 3, Z = 4, 3331 independent observed reflections, R [I > 2sI] = 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 two novel trans bis(N, N-dialkylglycinato)copper(II) complexes’ crystal structures. 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. 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-dimethylglycinato)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. Bis(N, N-diethylglycinato)copper(II) (2) Aquabis(N, N-dimethylglycinato)copper(II) (1)

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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