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

Article Abstract:

The molecular system of 1,2-diphenylacetylene was examined by experimental and theoretical studies. The experimental charge density analysis shows that the acetylenic linker exhibits a noncylindrical density reminiscent of the strong conjugation present in the molecule and theoretical calculations show that the [pi]-orbitals of the triple bond can give enough scope to the molecule to sustain a range of conjugation lengths.

Chemical properties, Biphenyl (Compound), Charge density waves

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Atomic charges for classical simulations of polar systems

Article Abstract:

The study introduces a semiempirical model to understand the polarity of compounds, based on properties of the constituting elements that characterize the capability for covalent and ionic bonding. The atomization energies of the elements correlate with the tendency of covalent bonding and the ionization energies/electron affinities energy of the elements determine the extent of ionic bonding.

Collisions (Nuclear physics), Particle collisions, Atomic properties

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Effect of protonation on the electronic properties of DNA base pairs: applications for molecular electronics

Article Abstract:

The effect of protonation on the electronic properties of the DNA basepairs is examined to probe for the possible molecular electronics applications. The switching action in the A:A basepair is described with the help of [pi]-[pi] interactions, leading to efficient delocalization over the entire basepair.

Other Electrical Equipment and Component Manufacturing, Electronics, Electronic Components and Accessories, Electric properties, Nucleotide sequence, Base sequence, Electrostatic interactions

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