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2001 (1)
1Author    DurgaPrasad OjhaRequires cookie*
 Title    Nematogenic Behaviour of a Cyano-Compound Using Quantum Mechanics and Computer Simulations  
 Abstract    Using quantum mechanics and intermolecular forces, the molecular ordering of a nematogenic cya-no-compound, 5-(frans-4-ethylcyclohexyl)-2-(4-cyanophenyl)-pyrimidine (ECCPP), has been exam­ ined. The CNDO/2 method has been employed to evaluate the net atomic charge and the dipole mo­ ment components at each atomic centre of the molecule. The configuration energy has been computed using the modified Rayleigh-Schrödinger perturbation method at intervals o f 1Ä in translation and 10P in rotations, and corresponding probabilities have been calculated using Maxwell-Boltzmann statistics. The flexibility of various configurations has been studied in terms of the variation of the probability due to small departures from the most probable configuration. All possible geometrical arrangements between a molecular pair have been considered during stacking, in-plane and terminal interactions, and the most favourable configuration of pairing has been obtained. An attempt has been made to under­ stand the behaviour of the molecules in terms of their relative order. The results have been compared with those obtained for other nematogens like DPAB [4,4'-di-n-propoxy-azoxybenzene] and EMBAC [ethyl 4-(4'-methoxybenzylidene amino) cinnamate]. 
  Reference    Z. Naturforsch. 56a, 319—325 (2001); received February 6 2000 
  Published    2001 
  Keywords    ECCPP, CNDO/2 Method, Intermolecular Forces, Computer Simulation 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0319.pdf 
 Identifier    ZNA-2001-56a-0319 
 Volume    56