What is it about?
Computations were performed using Density Functional Theory adopting Becke-3–Lee–Yang–Parr (B3LYP) with the 6-31+G(d,p) standard basis set. The Integral Equation Formalism in the Polarizable Continuum Model was used as a solvation model for the aqueous phase computations.
Featured Image
Why is it important?
Polyacetylene use as semiconductor, but it is insoluble , the teriminal organic group improve it solubility and adhering property to conductive surface.
Perspectives
I hope this article help all chemist and researchers, whom they are really interesting in How to invest all chemicals around us to serve the humanity, by making slightly modification on the molecules , and How using of software have great role.
'Theoretical Study of Mono-terminal Functionalized Oligo Acetylene [CnHn+2X] (n=3-5, X= - COOH, and - PO3H2) in Gas and Aqueous Phases'. Nada Edres Mohammed
University of Khartoum
Read the Original
This page is a summary of: Theoretical Study of Mono-terminal Functionalized Oligo Acetylene [CnHn+2X] (n=3-5, X= - COOH, and - PO3H2) in Gas and Aqueous Phases, Current Physical Chemistry, November 2018, Bentham Science Publishers,
DOI: 10.2174/1877946808666180703121522.
You can read the full text:
Contributors
The following have contributed to this page
