Projects per year
Abstract
Switching on an external electric field (F) along the electron correlation direction produces a giant enhancement of the second hyperpolarizability γ in a polyaromatic diradicaloid having intermediate diradical character. This has been evidenced by carrying out spin-unrestricted density functional theory calculations with the LC-UBLYP long-range corrected exchange-correlation functional for the s-indaceno[1,2,3-cd;5,6,7-c′d′]diphenalene (IDPL) diradical compound in comparison to a closed-shell analogue of similar size composed of two pyrene moieties (PY2). For IDPL, the field-induced enhancement ratio is estimated to reach 4 orders of magnitude for an electric field of 0.0077 a.u., whereas it is less than a factor of 2 for PY2. Moreover, an enhancement is also observed by substituting both-end phenalenyl rings of IDPL with donor (NH2)/acceptor (NO2) groups, but this enhancement is limited to about 2 orders of magnitude. These enhancements are associated with a reduction of the diradical character (and therefore an improved thermal stability) as well as with the appearance of substantial type-I contributions to γ.
Original language | English |
---|---|
Pages (from-to) | 1094-1098 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry Letters |
Volume | 2 |
Issue number | 9 |
DOIs | |
Publication status | Published - 5 May 2011 |
Fingerprint
Dive into the research topics of 'Giant enhancement of the second hyperpolarizabilities of open-shell singlet polyaromatic diphenalenyl diradicaloids by an external electric field and donor-acceptor substitution'. Together they form a unique fingerprint.Projects
- 2 Finished
-
TINTIN - ARC 09/14-23: Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN
BONIFAZI, D. (PI), CHAMPAGNE, B. (CoI), FORENSI, S. (Researcher), SEGERIE, A. (Researcher) & Melinte, S. (CoI)
1/09/09 → 31/08/14
Project: Research
-
Functional Supramolecular Systems (PAI P6/27)
Champagne, B. (PI), Wouters, J. (PI), BOTEK, E. (Researcher), DE WERGIFOSSE, M. (Researcher), GUTHMULLER, J. (Researcher), Liegeois, V. (Researcher), NORBERG, B. (Technician), Plaquet, A. (Researcher), STAELENS, N. (Researcher) & Vercauteren, D. (CoI)
1/01/07 → 31/12/11
Project: Research
Equipment
-
High Performance Computing Technology Platform
Champagne, B. (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform