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2000[X]
1Author    DurgaPrasad OjhaRequires cookie*
 Title    Molecular Ordering in Liquid Crystalline EMBAC. A Quantum Mechanical Study  
 Abstract    Molecular ordering in a liquid crystal, ethyl 4-(4'-methoxybenzylidene amino) cinnamate (EMBAC) has been studied by intermolecular interaction energy calculations. The CNDO/2 method has been employed to compute the atomic charge and atomic dipole at each atomic centre. The modified Rayleigh-Schrödinger perturbation theory along with the multicentered-multipole expansion method have been employed to evaluate the long-range intermolecular interactions, while a '6-exp' potential function has been assumed for the short-range interactions. On the basis of stacking, in-plane, and terminal interac-tion energy calculations all possible geometrical arrangements of a molecular pair have been considered, and the most favourable configuration of the pair has been obtained. Molecular parameters like total ener-gy, binding energy and total dipole moment have been given. Results are discussed in the light of those obtained for the nematogens 4-(4'-ethoxyphenylazo) phenyl valerate (EPPV) and 4,4'-di-n-propoxy-azoxybenzene (DPAB). An attempt is made to explain the liquid crystalline behavior of these liquid crys-tals and thereby develop a molecular model for liquid crystallinity. 
  Reference    Z. Naturforsch. 55a, 923—928 (2000); received September 28 2000 
  Published    2000 
  Keywords    Liquid Crystal, Multicentered-multipole, CNDO/2 Method, Intermolecular Interactions, EMBAC 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0923.pdf 
 Identifier    ZNA-2000-55a-0923 
 Volume    55