scholarly journals Molecular structures of the metastable charge-transfer complexes of benzene (and toluene) with bromine as the pre-reactive intermediates in electrophilic aromatic bromination

2002 ◽  
Vol 26 (5) ◽  
pp. 582-592 ◽  
Author(s):  
Alexandr V. Vasilyev ◽  
Sergey V. Lindeman ◽  
Jay K. Kochi
Keyword(s):  
Charge Transfer ◽  
Reactive Intermediates ◽  
Molecular Structures ◽  
Charge Transfer Complexes ◽  
Aromatic Bromination

Charge transfer complexes between 2-, 3- and 4-aminopyridines and some π-acceptors in the gas phase and in chloroform: DFT calculations

2016 ◽  
Vol 15 (04) ◽  
pp. 1650029 ◽  
Author(s):  
Nuha Ahmed Wazzan
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Gas Phase ◽  
Density Functional ◽  
Molecular Structures ◽  
Basis Set ◽  
Charge Transfer Complexes ◽  
Good Correspondence ◽  
Electronic Distribution ◽  
Picryl Chloride

This work reports density functional theory (DFT) calculations on the molecular structures, electronic distribution, and UV-Vis and IR spectroscopy analysis of charge transfer complexes between aminopyridines (APYs), namely 2-APY, 3-APY and 4-APY, as electron-donors and some [Formula: see text]-electron-acceptors, namely chloranil (CHL), tetracyanoethylene (TCNE) and picryl chloride (PC), formed in the gas phase at the B3LYP/6-31[Formula: see text]G(d,p) method/basis set, and in chloroform at the same method/basis set using PCM as solvation model. Good correspondence was generally obtained between the calculated parameters and the experimental ones.

Molecular structures and charge-transfer complexes of cis-dibenzo[c,h]-1,6-disilabicyclo[4.4.0]deca-3,8-dienes and bi(benzo[c]silacyclopent-3-ene-1-yl)s

1994 ◽  
Vol 473 (1-2) ◽  
pp. 19-27 ◽  
Author(s):  
Soichiro Kyushin ◽  
Masanobu Ikarugi ◽  
Satoshi Tsunakawa ◽  
Yukiko Izumi ◽  
Michihiro Miyake ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Molecular Structures ◽  
Charge Transfer Complexes

Magnetic properties of new charge-transfer complexes based on manganese porphyrins

1997 ◽  
Vol 90 (3) ◽  
pp. 407-413
Author(s):  
MARC KELEMEN ◽  
CHRISTOPH WACHTER ◽  
HUBERT WINTER ◽  
ELMAR DORMANN ◽  
RUDOLF GOMPPER ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Charge Transfer ◽  
Charge Transfer Complexes ◽  
Manganese Porphyrins

MAGNETIC SUSCEPTIBILITES OF CONDUCTIVE CHARGE TRANSFER COMPLEXES

1983 ◽  
Vol 44 (C3) ◽  
pp. C3-997-C3-1000
Author(s):  
J. Tanaka ◽  
C. Tanaka
Keyword(s):  
Charge Transfer ◽  
Charge Transfer Complexes

Charge Transfer Complexation Boosts Molecular Conductance Through Fermi Level Pinning

2018 ◽  
Author(s):  
Kun Wang ◽  
Andrea Vezzoli ◽  
Iain Grace ◽  
Maeve McLaughlin ◽  
Richard Nichols ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Single Molecule ◽  
Quantum Interference ◽  
Transmission Function ◽  
Scanning Tunneling ◽  
Charge Transfer Complexes ◽  
Tunneling Microscopy ◽  
Quantum Interference Effect ◽  
Single Molecule Junctions ◽  
Charge Transfer Complexation

We have used scanning tunneling microscopy to create and study single molecule junctions with thioether-terminated oligothiophene molecules. We find that the conductance of these junctions increases upon formation of charge transfer complexes of the molecules with tetracyanoethene, and that the extent of the conductance increase is greater the longer is the oligothiophene, i.e. the lower is the conductance of the uncomplexed molecule in the junction. We use non-equilibrium Green's function transport calculations to explore the reasons for this theoretically, and find that new resonances appear in the transmission function, pinned close to the Fermi energy of the contacts, as a consequence of the charge transfer interaction. This is an example of a room temperature quantum interference effect, which in this case boosts junction conductance in contrast to earlier observations of QI that result in diminished conductance.<br>

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