Role of triple bond in 1,2-diphenylacetylene crystal: a combined experimental and theoretical study

Thomas, Reji ; Lakshmi, S. ; Pati, Swapan K. ; Kulkarni, G. U. (2006) Role of triple bond in 1,2-diphenylacetylene crystal: a combined experimental and theoretical study The Journal of Physical Chemistry B, 110 (48). pp. 24674-24677. ISSN 1089-5647

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp0655423

Related URL: http://dx.doi.org/10.1021/jp0655423

Abstract

We have performed a combined experimental and theoretical study of the molecular system of 1,2-diphenylacetylene. The occurrence of two different geometries of the molecule in the crystal structure, one being planar and the other tilted by ~6°, has been investigated in relation to the nature of the acetylenic linker. The experimental charge density analysis shows that the acetylenic linker exhibits a noncylindrical density reminiscent of the strong conjugation present in the molecule. The π-orbitals of the acetylenic linker derived from density functional theory (DFT) calculations are found to sustain a variety of conjugation lengths between the phenyl rings, thereby giving flexibility to the molecule to arrange itself in various packing conformations in the crystal. It is interesting that the energy involved for such distortions is only kBT, allowing several polymorphic forms of the crystal structure as reported in the literature. The distortions entertained by the molecule and the corresponding changes in the charge density distribution and energy are all relevant to molecular electronics.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:60817
Deposited On:12 Sep 2011 07:16
Last Modified:12 Sep 2011 07:16

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