NDLI: Di(2-pyridyl)-Amides and -Phosphides: Syntheses, Reactivity, Structures, Raman-Experiments and Calculations

Content Provider	Springer Nature Link
Author	Pfeiffer, Matthias Baier, Frank Stey, Thomas Leusser, Dirk Stalke, Dietmar Engels, Bernd Moig, Damien Kiefer, Wolfgang
Copyright Year	2000
Abstract	The 2-pyridyl containing compounds (2-Py)2NH 1, (2-Py)2PH 2, Me2Al(2-Py)2N 3, Me2Al(2-Py)2P 4, Et2Al(2-Py)2N 5, Et2Al(2-Py)2P 6 and Et2Al(2-Py)2NAlEt3 7 have been synthesized and analyzed by solid state structure determination, FT-Raman spectroscopy and theoretical calculations in order to elucidate the charge density distribution. All di(2-pyridyl) amides and -phosphides coordinate the R2Al+ fragment via both ring nitrogen atoms, but the Lewis basicity of the central two-coordinated nitrogen atom in 5 is high enough to coordinate a second equivalent AlEt3 to form the Lewis acid base adduct Et2Al(2-Py)2NAlEt3 7. Several density functionals (BLYP, B3LYP, BPW91) have been examined in relation to various basis sets (6-31G, 6-31+G, 6-31G(d), 6-31+G(d)). This computational tool facilitates the unambiguous assignment of the Raman ring vibration frequencies. The shift to higher wavenumbers proceeding from the parent di(2-pyridyl)amine 1 and di(2-pyridyl)-phosphane 2 to the metal complexes 3 and 4 indicates partial double bond localization in the ring positions 3 and 5. This effect is more pronounced in the di(2-pyridyl)amide complexes than in the phosphide. Due to the higher electronegativity of the central nitrogen atom in 3, 5 and 7 compared to the bridging two-coordinated phosphorus atom in 4 and 6 the di(2-pyridyl)amide is the harder Lewis base. In the phosphides nearly all charge density couples into the rings leaving the central phosphorus atom only attractive for soft metals.
Starting Page	299
Ending Page	311
Page Count	13
File Format	PDF
ISSN	0949183X
Journal	Journal of Molecular Modeling
Volume Number	6
Issue Number	2
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2000-02-28
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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