• Something wrong with this record ?

Optimal arrangements of 1,3-diphenylisobenzofuran molecule pairs for fast singlet fission

EA. Buchanan, J. Michl,

. 2019 ; 18 (9) : 2112-2124. [pub] 20190829

Language English Country England, Great Britain

Document type Journal Article

A simplified version of the frontier orbital model has been applied to pairs of C2, C2v, Cs, and C1 symmetry 1,3-diphenylisobenzofuran rotamers to determine their best packing for fast singlet fission (SF). For each rotamer the square of the electronic matrix element for SF was calculated at 2.2 × 109 pair geometries and a few thousand most significant physically accessible local maxima were identified in the six-dimensional space of mutual arrangements. At these pair geometries, SF energy balance was evaluated, relative SF rate constants were approximated using Marcus theory, and the SF rate constant kSF was maximized by further optimization of the geometry of the molecular pair. The process resulted in 142, 67, 214, and 291 unique geometries for the C2, C2v, Cs, and C1 symmetry molecular pairs, respectively, predicted to be superior to the C2 symmetrized known crystal pair structure. These optimized pair geometries and their triplet biexciton binding energies are reported as targets for crystal engineering and/or covalent dimer synthesis, and as possible starting points for high-level pair geometry optimizations.

References provided by Crossref.org

000      
00000naa a2200000 a 4500
001      
bmc19035747
003      
CZ-PrNML
005      
20210310123542.0
007      
ta
008      
191007s2019 enk f 000 0|eng||
009      
AR
024    7_
$a 10.1039/c9pp00283a $2 doi
035    __
$a (PubMed)31463501
040    __
$a ABA008 $b cze $d ABA008 $e AACR2
041    0_
$a eng
044    __
$a enk
100    1_
$a Buchanan, Eric A $u Department of Chemistry, University of Colorado, Boulder, CO 80309-0215, USA. josef.michl@colorado.edu.
245    10
$a Optimal arrangements of 1,3-diphenylisobenzofuran molecule pairs for fast singlet fission / $c EA. Buchanan, J. Michl,
520    9_
$a A simplified version of the frontier orbital model has been applied to pairs of C2, C2v, Cs, and C1 symmetry 1,3-diphenylisobenzofuran rotamers to determine their best packing for fast singlet fission (SF). For each rotamer the square of the electronic matrix element for SF was calculated at 2.2 × 109 pair geometries and a few thousand most significant physically accessible local maxima were identified in the six-dimensional space of mutual arrangements. At these pair geometries, SF energy balance was evaluated, relative SF rate constants were approximated using Marcus theory, and the SF rate constant kSF was maximized by further optimization of the geometry of the molecular pair. The process resulted in 142, 67, 214, and 291 unique geometries for the C2, C2v, Cs, and C1 symmetry molecular pairs, respectively, predicted to be superior to the C2 symmetrized known crystal pair structure. These optimized pair geometries and their triplet biexciton binding energies are reported as targets for crystal engineering and/or covalent dimer synthesis, and as possible starting points for high-level pair geometry optimizations.
655    _2
$a časopisecké články $7 D016428
700    1_
$a Michl, Josef $u Department of Chemistry, University of Colorado, Boulder, CO 80309-0215, USA. josef.michl@colorado.edu and Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
773    0_
$w MED00169255 $t Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology $x 1474-9092 $g Roč. 18, č. 9 (2019), s. 2112-2124
856    41
$u https://pubmed.ncbi.nlm.nih.gov/31463501 $y Pubmed
910    __
$a ABA008 $b sig $c sign $y a $z 0
990    __
$a 20191007 $b ABA008
991    __
$a 20210310123539 $b ABA008
999    __
$a ind $b bmc $g 1452407 $s 1074297
BAS    __
$a 3
BAS    __
$a PreBMC
BMC    __
$a 2019 $b 18 $c 9 $d 2112-2124 $e 20190829 $i 1474-9092 $m Photochemical & photobiological sciences $n Protochem. photobiol. sci. $x MED00169255
LZP    __
$a Pubmed-20191007

Find record

Citation metrics

Loading data ...

Archiving options

Loading data ...