ANDERSON, JE; CASARINI, D; IJEH, AI; LUNAZZI, L; TOCHER, DA; (1995) ECLIPSED CONFORMATION FOR BOTH AXIAL AND EQUATORIAL N-CH2 BONDS IN N,N',N''-TRIS(NEOPENTYL)-1,3,5-TRIAZANE. J AM CHEM SOC , 117 (11) 3054 - 3056.
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The molecular structure of N,N',N ''-tris(neopentyl)-1,3,5-triazane is shown by a crystal X-ray diffraction study to have one axial and two equatorial neopentyl groups with eclipsing of both axial and equatorial exocyclic N-CH2 bonds. In solution at about -130 degrees C both ring inversion and nitrogen inversion are slow on the NMR time scale, and 91% of molecules adopt that structure while 9% adopt the ah-equatorial arrangement. The usefulness and shortcomings of molecular mechanics calculations of the structure are shown.
|Title:||ECLIPSED CONFORMATION FOR BOTH AXIAL AND EQUATORIAL N-CH2 BONDS IN N,N',N''-TRIS(NEOPENTYL)-1,3,5-TRIAZANE|
|Keywords:||MOLECULAR MECHANICS CALCULATIONS, X-RAY-DIFFRACTION, DYNAMIC NMR, STATE, 9,10-DIHYDROANTHRACENES, STEREODYNAMICS, FORMALDEHYDE, AMINES, MM3|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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