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2001 (1)
1Author    Prasad Durga, Devesh Ojha, V.G K M Kumar, PisipatiRequires cookie*
 Title    Smectogenic Behaviour of 70.6 at it's Phase Transition Temperature: A Computational Analysis Reprint request to  
 Abstract    A computational analysis has been carried out to determine the configurational preference of a pair of Ar-(4-n-heptyloxybenzylidine)-4-hexylaniline (70.6) molecules with respect to translatory and orien­ tational motions. The CNDO/2 method has been employed to evaluate the net atomic charge and atom­ ic dipole components at each atomic centre of the molecule. The configurational energy has been com­ puted using the modified Rayleigh-Schrödinger perturbation method. The obtained energies were used to calculate the probability of each configuration at phase transition temperature, using Maxwell-Boltz-mann's formula. The flexibility of various configurations has been studied in terms o f variations of the probability due to small departures from the most probable configuration. The results are discussed in the light of experimental as well as other theoretical observations. The smectogenic character of the molecule has been correlated with the parameters introduced in this paper. 
  Reference    Z. Naturforsch. 56a, 873—878 (2001); received October 12 2001 
  Published    2001 
  Keywords    706, CNDO/2 Method, Quantum Chemistry, Computer Simulation 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0873.pdf 
 Identifier    ZNA-2001-56a-0873 
 Volume    56