Bhattacharyya, Kalishankar’s team published research in Journal of Physical Chemistry C in 121 | CAS: 18512-55-5

Journal of Physical Chemistry C published new progress about 18512-55-5. 18512-55-5 belongs to naphthyridine, auxiliary class Alkynyl,Anthracene, name is 9,10-Diethynylanthracene, and the molecular formula is C18H10, Name: 9,10-Diethynylanthracene.

Bhattacharyya, Kalishankar published the artcilePolymorphism Controlled Singlet Fission in TIPS-Anthracene: Role of Stacking Orientation, Name: 9,10-Diethynylanthracene, the publication is Journal of Physical Chemistry C (2017), 121(3), 1412-1420, database is CAplus.

Generation of multiple triplet excitons from one singlet exciton (singlet fission, SF) has been reported in several organic mols. recently. The overall SF yield in such mol. materials, however, is controlled by polymorphism in organic semiconductors through noncovalent interactions like van der Waals and weak electrostatic interactions. In this article, we demonstrate how SF is strongly perturbed by even small variations in mol. packing for polymorphic crystals of triisopropylsilyethnyl-anthracene derivatives, TIPS-Ant (PI and PII). Based on quantum chem. calculations, SF dynamics have been computed for both PI and PII polymorphs. PI and PII differ in their intermol. π···π stacking patterns, which eventually control their electronic properties. Using the incoherent hopping model for the crystals, we computed SF rate through the Marcus electron transfer theory. For both PI and PII, the direct two-electron pathway predominates over the charge-transfer (CT) mediated mechanism. PII has higher triplet yield (âˆ?96%) compared to PI (âˆ?78%). Both time-dependent DFT as well as Weller equation reveal that the charge transfer (CT) state is a high energy state, and hence, CT mediated SF barely influences triplet yield. Interplay of the local excitation (LE), multiple excitation (ME), and correlated triplet (T1T1) energy levels controlled the overall exciton dynamics/diffusion in TIPS-Ant polymorphs. Polymorphism is shown to be a key factor for the rational design of optimal SF in polyaromatic hydrocarbons (PAH).

Journal of Physical Chemistry C published new progress about 18512-55-5. 18512-55-5 belongs to naphthyridine, auxiliary class Alkynyl,Anthracene, name is 9,10-Diethynylanthracene, and the molecular formula is C18H10, Name: 9,10-Diethynylanthracene.

Referemce:
https://en.wikipedia.org/wiki/1,8-Naphthyridine,
1,8-Naphthyridine | C8H6N2 – PubChem