Pyridine-cyanoanthracene bonded exciplex

Bolaño, IriaLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH (author)

Exiplexes are a special kind of molecular complexes, which exist only due to a weak bond in an excited state. The theoretical description of these complexes requires the usage of multiconfigurational theory (CASSCF or RASSCF) followed by second order of perturbation theory. Formation of exiplex complex from pyridine and cyano-anthracene has been studied.

Naderi, FereshtehIslamic Azad University (author)
Veryazov, ValeraLund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH(Swepub:lu)teok-vve (author)
Simos, Theodore E. (editor)
Kalogiratou, Zacharoula (editor)
Monovasilis, Theodore (editor)
BeräkningskemiEnheten för fysikalisk och teoretisk kemi (creator_code:org_t)

In:Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019: AIP Publishing21860094-243X1551-76169780735419339

By the author/editor: Bolaño, Iria; Naderi, Fereshte ...; Veryazov, Valera; Simos, Theodore ...; Kalogiratou, Zac ...; Monovasilis, The ...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Theoretical Chem ...

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