Kristallstrukturen, Schwingungsspektren und Normalkoordinatenanalysen von (n-Bu4N)2[ReBr5(NCS)] und (n-Bu4N)2[ReBr5(NCSe)]

✍ Scribed by L. Homolya; W. Preetz

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: German
• Weight: 137 KB
• Volume: 624
• Category: Article
• ISSN: 0372-7874
• DOI: 10.1002/(sici)1521-3749(199810)624:10<1657::aid-zaac1657>3.0.co;2-2

✦ Synopsis

Inhaltsu È bersicht. Die Ro È ntgenstukturanalysen an Einkristallen von (n-Bu 4 N) 2 [ReBr 5 (NCS)] (1) (monoklin, Raumgruppe P2 1 /n, a = 10,9860(9), b = 11,6860(7), c = 35,551(3) A Ê , b = 91,960(9)°, Z = 4) und (n-Bu 4 N) 2 [ReBr 5 (NCSe)] (2) (monoklin, Raumgruppe P2 1 /n, a = 11,0208(15), b = 11,7418(16), c = 35,621(12) A Ê , b = 92,003(18)°, Z = 4) zeigen, daû die Thiocyanato-und die Selenocyanatogruppe unter dem Re±N±C-Winkel von 168,5°(1) und 169,9°(2) gebunden sind. Unter Verwendung der ro È ntgenographisch bestimmten Moleku È lparameter lassen sich die IR-und Raman-Spektren der beiden Verbindungen durch Normalkoordinatenanalyse zuordnen. Die Valenzkraftkonstanten f d (ReN) betragen 1,81 (1) und 1,72 mdyn/A Ê (2). Crystal Structures, Vibrational Spectra, and Normal Coordinate Analysis of (n-Bu 4 N) 2 [ReBr 5 (NCS)] and (n-Bu 4 N) 2 [ReBr 5 (NCSe)] Abstract. The X-ray structure determinations on single crystals of (n-Bu 4 N) 2 [ReBr 5 (NCS)] (1) (monoclinic, space group P2 1 /n, a = 10.9860(9), b = 11.6860(7), c = 35.551(3) A Ê , b = 91.960(9)°, Z = 4) and (n-Bu 4 N) 2 [ReBr 5 (NCSe)] (2) (monoclinic, space group P2 1 /n, a = 11.0208(15), b = 11.7418(16), c = 35.621(12) A Ê , b = 92.003(18)°, Z = 4) reveal that the thiocyanate and the selenocyanate group are bonded with the Re±N±C angle of 168.5°(1) and 169.9°(2). Based on the molecular parameters of the X-ray determinations the IR and Raman spectra have been assigned by normal coordinate analysis. The valence force constants f d (ReN) are 1.81 (1) and 1.75 mdyn/A Ê (2).