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2001 (1)
1Author    Prasad Durga, Devesh Ojha, V.G K M Kumar, PisipatiRequires cookie*
 Title    Molecular Organization in a Nematogen: PBPCN -A Computational Analysis Based on Quantum Mechanics  
 Abstract    A computational analysis has been carried out to determine the configurational preference of a pair o f 4'-n-pentyloxy-4-biphenylcarbonitrile (PBPCN) molecules with respect to translatory and orientational motions. The CNDO/2 method has been employed to evaluate the net atomic charge and atomic dipole components at each atomic centre of the molecule. Modified Rayleigh-Schrödinger perturbation theory along with multicentered-multipole expansion method has been employed to evaluate long-range intermolecular interactions, while a '6-exp' potential function has been assumed for short-range interactions. On the basis of stacking, in-plane and terminal interaction energy calculations, all possible geometrical arrangements o f molecular pair have been considered. It has been observed that the molecule has a strong preference for stacking through a particular face, while the other configurations, such as stacking through the other face, in-plane and terminal interactions show, in general, an aligned structure along molecular axis. The results are discussed in the light o f experimental as well as other theoretical observations. 
  Reference    Z. Naturforsch. 56a, 730—734 (2001); received September 7 2001 
  Published    2001 
  Keywords    PBPCN, Nematogen, Interaction Energy, Computer Simulation 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0730.pdf 
 Identifier    ZNA-2001-56a-0730 
 Volume    56