Phospha/Arsa Sumanene

Dnr:

SNIC 2017/7-72

Type:

SNAC Small

Principal Investigator:

Muhammad Anwar Shameem

Affiliation:

Uppsala universitet

Start Date:

2017-04-18

End Date:

2018-05-01

Primary Classification:

10404: Oorganisk kemi

Webpage:

Allocation

Abstract

Our project mainly deals with the conducting polymers that are comprised of π-conjugated framework. In this regards bowl shaped molecules with curvilinear π-conjugated system constitute class of poly hydrocarbons with unique opto physical properties. Sumanene having characteristic structure of three fused fullerene unites of which each have a sp3 carbon atom. Sumanene have been well explored due to its florescent nature, as a π-conjugated spacer and ligands toward transition metals. Grafting of pnictogens in π-conjugated systems are proven to tune the electronic properties of these system. We are especially interested in substituting sp3 benzyl carbon of sumanene with As/P center in order to perturb the electronic and structural properties of sumanene core. This substitution will result in bowl shaped molecule that will have three phosphole rings in higly fused π-conjugated aromatic rings. Further oxidation of pnictogen center with sulfur or oxygen will have significant impact on the absorption and emission properties of the sumanene core. In addition these pnictogen center facilitate coordination sites toward Lewis acids.[1] [2] [3] [4] These calculations should help understand the optical properties and nature of the electronic transition depending upon the R-groups, heteroelement modifications and the stereochemistry of the system. References: [1] R. Jaafar, C. A. Pignedoli, G. Bussi, K. Aït-Mansour, O. Groening, T. Amaya, T. Hirao, R. Fasel, P. Ruffieux, J. Am. Chem. Soc. 2014, 136, 13666–13671. [2] S. Higashibayashi, H. Sakurai, Chem. Lett. 2011, 40, 122–128. [3] T.-C. Wu, H.-J. Hsin, M.-Y. Kuo, C.-H. Li, Y.-T. Wu, J. Am. Chem. Soc. 2011, 133, 16319–16321. [4] M. A. Shameem, A. Orthaber, Chem. – Eur. J. 2016, 22, 10718–10735.