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'Molecular dynamics' in keywords Facet   section ZfN Section A  [X]
Facet   Publication Year 1995  [X]
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1995[X]
1Author    GlennH. Penner3, Baiyi Zhaoa, KennethR. Jeffrey0Requires cookie*
 Title      
 Abstract    The molecular dynamics of solid (CH3)3NBH3 is investigated by deuterium NMR spectroscopy. Variable temperature lineshape analyses yield activation energies of 27 + 3, 19 + 2, and 12.5 ± 2 kJ/mol for -CH3, -N(CH3)3 and -BH3 rotation, respectively. Analysis of the temperature depen­ dence of the spin-lattice relaxation times, Tt , gives activation energies of 33 + 3, 15 + 1.5, and 14 + 1.5 kJ/mol, respectively. Direct comparison of rotational exchange rates (from lineshape simu­ lations) an of rotational correlation times (from Tx analyses) for -N(CH3)3 and -BH3 rotation indicate that the two motions are correlated in solid (CH3)3NBH3 and together constitute a whole molecule reorientation about the N-B bond. This is supported by an internal rotational barrier of 18.0 kJ/mol for-BH3 rotation, obtained from ab initio molecular orbital calculations at the MP2/6-31G* level. 
  Reference    Z. Naturforsch. 50a, 81—89 (1995); received September 22 1994 
  Published    1995 
  Keywords    NMR spectroscopy, Molecular dynamics, NMR relaxation 
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 TEI-XML for    default:Reihe_A/50/ZNA-1995-50a-0081.pdf 
 Identifier    ZNA-1995-50a-0081 
 Volume    50 
2Author    AxelA. Hoffab, HansH. Diebner, Gerold BaiercRequires cookie*
 Title      
 Abstract    Starting from an algorithm for continuous chaos control, a reversible control method based on mutual diffusive coupling of chemical reactors is developed. With sufficient coupling strength, the proposed mutual coupling leads to control even if both reactors are of similar size. The controlling and controlled reactor exchange their roles at a certain size ratio. Insufficient coupling can lead to a more complex dynamics than that of the uncoupled reactors. This method for control via reversible coupling of chemical reactors should be implementable on a purely microscopic level. R e v e rsib le C o n tr o l o f C h e m ic a l R e a c tio n S y s te m s 
  Reference    Z. Naturforsch. 50a, 1141—1146 (1995); received August 16 1995 
  Published    1995 
  Keywords    Chaos control, Diffusive coupling, Synchronization, Molecular dynamics 
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 TEI-XML for    default:Reihe_A/50/ZNA-1995-50a-1141.pdf 
 Identifier    ZNA-1995-50a-1141 
 Volume    50