American Journal of Materials Science
p-ISSN: 2162-9382 e-ISSN: 2162-8424
2017; 7(2): 41-45
doi:10.5923/j.materials.20170702.03
Seema Prasad, Durga P. Ojha
School of Physics, Sambalpur University, Jyoti Vihar, Sambalpur, Odisha, India
Correspondence to: Durga P. Ojha, School of Physics, Sambalpur University, Jyoti Vihar, Sambalpur, Odisha, India.
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In the present article, structure of nematogenic p-n-Alkoxycinnamic acids (nOCAC) with alkyl chain carbon atoms (n=6, 8) has been optimized using the density functional Becke3-Lee-Yang-Parr (B3LYP) exchange-correlation with 6-31+G (d) basis set using crystallographic geometry as input. The dimer complexes of higher homologues (n=6, 8) during the different modes of interactions, and their properties have been reported based on Density Functional Theory (DFT) calculations. The electrochemical properties have been investigated. The phase stability of these nematogens has been analyzed based on Mulliken and Loewdin population analysis.
Keywords: Nematogen, Phase stability, Electrochemical properties
Cite this paper: Seema Prasad, Durga P. Ojha, Study of Group Charges, Molecular Conformations, and Electrochemical Properties of Nematogens - A DFT Approach, American Journal of Materials Science, Vol. 7 No. 2, 2017, pp. 41-45. doi: 10.5923/j.materials.20170702.03.
Figure 1. The electronic structures of (a) 6OCAC, and (b) 8OCAC molecules |
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Figure 2. Energetically favourable structures of 6OCAC dimer in (a) stacking, (b) in-plane, and (c) terminal interactions |
Figure 3. Energetically favourable structures of 8OCAC dimer in (a) stacking, (b) in-plane, and (c) terminal interactions |
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