Kristallstruktur und molekulare Dynamik eines Stereoisomeren von (P,P′,P″,P‴-Tetraphenyl)-1,1,2,2-ethantetrakisphosphinsäuretetraisopropylester / Crystal Structure and Molecular Dynamics of a Stereoisomer of (P,P′,P″,P‴-Tetraphenyl)-1,1,2,2-ethane-tetraphosphinic Acid Tetraisopropylester
Author:
Hägele Gerhard1,
Reinemer Peter1,
Batz Michael1,
Mootz Dietrich1
Affiliation:
1. Institut für Anorganische Chemie und Strukturchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, D-W-4000 Düsseldorf
Abstract
The crystal and molecular structure of (P,P′,P″,P‴-tetraphenyl)-1,1,2,2-ethane-tetraphosphinic acid tetraisopropylester has been determined from single-crystal MoKa diffractometer data. The crystals are monoclinic with space group C 2/c, Ζ = 4, a = 2054.5(9), b = 1189.8(5), c = 1800.8(8) pm, β = 110.07(3)°. The structure was solved by direct methods and refined to R = 0.046. A 250 ps-vacuo-trajectory was calculated using the Molecular Dynamics program GROMOS. Structural data and MD results are compared to NMR spectroscopic data. A Karplus-type relation was confirmed for coupling constants 3JPP.
Publisher
Walter de Gruyter GmbH
Subject
General Chemistry
Cited by
2 articles.
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1. References to Volume 4;Comprehensive Organic Functional Group Transformations;1995
2. Functions Containing One Phosphorus and Either Another Phosphorus or As, Sb, Bi, Si, Ge, B or a Metal;Comprehensive Organic Functional Group Transformations;1995