Naslov
Stereochemistry of complexes with n-alkylated amino acids. X. crystal structure and molecular mechanics calculations on racemic AQU3ABis(L-N, N-Dimethylvalinato)copper(II)

Autori
Kaitner, Branko ; Meštrović, Ernest ; Paulić, Nevenka ; Sabolović, Jasmina ; Raos, Nenad

Izvornik
Journal of coordination chemistry (0095-8972) 36 (1995), 2; 117-124

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

Ključne riječi
bis(D, L-N, N-dimethylvalinato)copper(II) ; copper ; X-ray structure ; N, N-dimethylvaline ; molecular mechanics

Sažetak
The crystal structure of dark red, monoclinic (space group P21/c) bis(D, L-N, N-dimethylvalinato)-copper(II) was solved by X-ray diffraction methods and refined to R = 0.035. Coordination around copper(II) atom is irregular square-planar with oxygen and nitrogen atoms in trans positions [Cu-O = 1.911(2), Cu-N = 2.018(2)Å, O-Cu-N = 84.11(7), O-Cu-N′ = 95.89(7)°]. The structure of the molecule corresponds to the most stable conformation, as predicted by molecular mechanics calculations. MM calculations reproduced (as measured by root-mean-square deviations) the angles around copper(II) to 0.49° and interatomic distances in the molecule to 0.055 Å. The MM calculations in the crystal state suggest an influence of packing interactions on molecular conformation.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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