当前位置： SCI文献检索 > JOURNAL OF MOLECULAR MODELING期刊下所有文献 > Rational design of organoboron derivatives as chemosensors for fluoride and cyanide anions and charge transport and luminescent materials for organic light-emitting diodes.

Rational design of organoboron derivatives as chemosensors for fluoride and cyanide anions and charge transport and luminescent materials for organic light-emitting diodes.

Abstract：

:The interactions between chemosensors, donor-π-acceptor (D-π-A) dipolar organoboron derivatives, and different (CN⁻, F⁻, Cl⁻, and Br⁻) anions have been theoretically investigated using DFT approaches. Theoretical investigations have been performed to explore the optical, electronic, charge transport, and stability properties of organoboron derivatives as charge transport and luminescent materials for organic light emitting devices (OLEDs). It turned out that the unique selectivity of organoboron derivatives for F⁻/CN⁻ is ascribed to the formation of chemosensors complexes. The frontier molecular orbitals (FMOs) and local density of states analysis have turned out that the vertical electronic transitions of absorption and emission for chemosensors and their F⁻/CN⁻ complexes are characterized as intramolecular charge transfer (ICT). The formation of complexes has effect on the distribution of FMOs and the flowing direction of electronic density for vertical transition. The study of substituent effects suggests that the derivatives with thiophene (2), furan (3), and 1H-pyrrole (4) fragments, are expected to be promising candidates for ratiometric fluorescent fluoride and cyanide chemosensors as well as chromogenic chemosensors, whereas derivatives with pyridine (5) and pyrimidine (6) fragments can serve as chromogenic chemosensors only. Furthermore, all the derivatives are promising luminescent and hole transport materials and 2, 3, 5, and 6 can serve as electron transport materials for OLEDs.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Jin R,Tang S,Luo D

doi

10.1007/s00894-014-2169-9

subject

Has Abstract

pub_date

2014-03-01 00:00:00

pages

2169

issue

3

eissn

1610-2940

issn

0948-5023

journal_volume

20

pub_type

杂志文章

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