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2001 (1)
1Author    DurgaPrasad OjhaRequires cookie*
 Title    Nematogenic Behaviour of EPPV in a Dielectric Medium. A Theoretical Study  
 Abstract    4-(4/-ethoxyphenylazo) phenyl valerate (EPPV) is a nematic liquid crystal, which shows a nematic mesophase at 352 K and becomes an isotropic melt at 401 K. A theoretical study o f the molecular order­ ing has been carried out on the basis of intermolecular interaction energy calculations. The CNDO/2 method has been employed to compute the net atomic charge and atomic dipole components at each atom­ ic centre of the molecule. Modified Rayleigh-Schrödinger perturbation treatment has been employed to calculate the interaction energy between a molecular pair. The probability of the occurrence of a partic­ ular configuration in a dielectric medium has been calculated using the Maxwell-Boltzmann formula. The flexibility of various configurations has been studied in terms of the variation of the probability due to a small departure from the most probable configurations. On the basis of stacking, in-plane and terminal interactions, all possible geometrical arrangements between a molecular pair have been considered, and the most favourable configuration of pairing has been obtained. An attempt has been made to explain the nematogenic behaviour of liquid crystals based on the parameters introduced in this paper. 
  Reference    Z. Naturforsch. 56a, 371—375 (2001); received December 4 2000 
  Published    2001 
  Keywords    CNDO/2 Method, Interaction Energy, Statistical Distribution 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0371.pdf 
 Identifier    ZNA-2001-56a-0371 
 Volume    56