ChemInform Abstract: STRUCTURE DETERMINATION OF GASEOUS NORBORNANE BY ELECTRON DIFFRACTION, MICROWAVE, RAMAN, AND INFRARED SPECTROSCOPY. MOLECULAR MECHANICS AND AB INITIO CALCULATIONS WITH COMPLETE GEOMETRY RELAXATION

1983 ◽  
Vol 14 (17) ◽  
Author(s):  
L. DOMS ◽  
L. VAN DEN ENDEN ◽  
H. J. GEISE ◽  
C. VAN ALSENOY
Keyword(s):  
Infrared Spectroscopy ◽  
Electron Diffraction ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Structure Determination ◽  
Raman And Infrared Spectroscopy ◽  
Abstract Structure

Structure Determination of Methyl Nicotinate and Methyl Picolinate by Gas Electron Diffraction Combined with ab Initio Calculations

1998 ◽  
Vol 102 (8) ◽  
pp. 1405-1411 ◽  
Author(s):  
Hajime Kiyono ◽  
Ryosuke Tatsunami ◽  
Teruyo Kurai ◽  
Hiroshi Takeuchi ◽  
Toru Egawa ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structure Determination ◽  
Gas Electron Diffraction ◽  
Methyl Nicotinate

Kristallzucht und Strukturaufklärung von K2[Pt(CN)4Cl2], K2[Pt(CN)4Br2], K2[Pt(CN)4I2] und K2[Pt(CN)4Cl2] · 2H2O/ Crystal Growth and Crystal Structure Determination of K2[Pt(CN)4Cl2], K2[Pt(CN)4Br2], K2[Pt(CN)4I2] and K2[Pt(CN)4]Cl2] · 2H2O

2004 ◽  
Vol 59 (5) ◽  
pp. 567-572 ◽  
Author(s):  
Claus Mühle ◽  
Andrey Karpov ◽  
Jürgen Nuss ◽  
Martin Jansen
Keyword(s):  
Crystal Structure ◽  
Infrared Spectroscopy ◽  
Crystal Growth ◽  
Single Crystal ◽  
Structure Determination ◽  
Spectroscopy Data ◽  
Crystal Data ◽  
X Ray ◽  
Raman And Infrared Spectroscopy

Abstract Crystals of K2Pt(CN)4Br2, K2Pt(CN)4I2 and K2Pt(CN)4Cl2 ·2H2O were grown, and their crystal structures have been determined from single crystal data. The structure of K2Pt(CN)4Cl2 has been determined and refined from X-ray powder data. All compounds crystallize monoclinicly (P21/c; Z = 2), and K2Pt(CN)4X2 with X = Cl, Br, I are isostructural. K2Pt(CN)4Cl2: a = 708.48(2); b = 903.28(3); c = 853.13(3) pm; β = 106.370(2)°; Rp = 0.064 (N(hkl) = 423). K2Pt(CN)4Br2: a = 716.0(1); b = 899.1(1); c = 867.9(1) pm; β = 106.85(1)°; R(F)N′ = 0.026 (N’(hkl) = 3757). K2Pt(CN)4I2: a = 724.8(1); b = 914.5(1); c = 892.1(1) pm; β = 107.56(1)°; R(F)N′ = 0.025 (N’(hkl) = 2197). K2Pt(CN)4Cl2 ·2H2O: a = 763.76(4); b = 1143.05(6); c = 789.06(4) pm; β = 105.18(1)°; R(F)N′ = 0.021 (N’(hkl) = 2281). Raman and infrared spectroscopy data are reported.

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