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Inne
1-D Framework L-arginine zinc(II) units bridged by oxalate: synthesis, structure, properties, and theoretical studies.
Autorzy
Rok wydania
2016
Czasopismo
Journal of Coordination Chemistry
Numer woluminu
69
Strony
886-900
DOI
10.1080/00958972.2016.1147561
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
We synthesized a l-arginine containing Zn2+ complex and oxalate ions. {[Zn2(l-Arg)2(ox)2]·8H2O}n (1) (l-Arg =l-arginine, ox = oxalate) crystallize in the monoclinic space group P21 with a = 8.979(2), b = 9.840(2) (Å), c = 18.509(3) (Å), β = 95.58(3) (Å), V = 1627.6(6) Å3, and Z = 2. The zinc centers are six-coordinate via one l-arginine zwitterion and two bridging oxalates. The binuclear [Zn2(l-Arg)2(ox)2] units are linked via oxalate and form 1-D “stair-like” linear chains. The complex was characterized using FT-IR, FT-Raman, UV–vis spectroscopy, and thermal analysis techniques, as well as DFT methods. Electronic bands above 31,000 cm−1 originate in 1,3Au (n→π*) transitions within oxalate ions. Theoretical studies were performed for the model compound {[Zn(l-Arg)(Hox)2]·4H2O} using the fragment of the crystallographic structure of 1. The interaction energy (ΔE) values for l-arginine and two oxalate ions are comparable at -145 kcal mol−1. Natural bond orbital (NBO) analysis of the electronic structure and bonding is also discussed.
Słowa kluczowe
Zinc(II), l-arginine, crystal structure, density functional calculations, FT-IR spectra, FT-Raman spectra, electronic spectra
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