1,2,4,5-Tetracyanobenzene (TCNB) was reacted with [Cu(dppf)(CH3CN)2](BF4) and [Cu(dchpf)(CH3CN)](BF4), dppf = 1,1'-bis(diphenylphosphino)ferrocene and dchpf = 1,1'-bis(dicyclohexylphosphino)ferrocene, to produce a heterotetranuclear metallamacrocycle 1, {[Cu(dppf)(μ-TCNB)](BF4)}2, and a heterooctanuclear complex 2, [{Cu(dchpf)}4(μ4-TCNB)](BF4)4. Complex 1 is the first example of a structurally ...

The excited-state dynamics of the methylperylene/tetracyanoethylene (MPe/TCNE) donor-acceptor complex has been investigated in various solvents using femtosecond transient absorption spectroscopy. The transient spectra reveal the formation of two types of ion pairs: The first (IP1), constituting the major fraction of the total ion-pair population, is characterized by a broad and red-shifted abs...

Structure determination and prediction pose a major challenge to computational material science, demanding efficient global structure search techniques tailored to identify promising and relevant candidates. A major bottleneck is the fact that due to the many combinatorial possibilities, there are too many possible geometries to be sampled exhaustively. Here, an innovative computational approac...

The vibrational spectra of the electron donor–acceptor complex, tetracyanoethylene–perylene were measured at 4 K by inelastic neutron scattering (INS) using the filter analyzer neutron spectrometer (FANS) and at 20 K using the TOSCA instrument. A direct comparison of the measured spectrum was made to density functional calculations using the B3LYP/6-31G** treatment for the isolated complex, the...

Submitted for the MAR10 Meeting of The American Physical Society Charge-transfer excited states using a constrained density functional method1 MARCO OLGUIN, RAJENDRA ZOPE, TUNNA BARUAH, University of Texas at El Paso — Growing interest in characterizing charge-transfer (CT) processes inherent in many chemical interactions, such as metal surfaceadsorbate catalysis or light harvesting processes, ...

We investigate strategies for increasing the thermopower of crown-ether-bridged anthraquinones. The novel design feature of these molecules is the presence of either () crown-ether or () diaza-crown-ether bridges attached to the side of the current-carrying anthraquinone wire. The crown-ether side groups selectively bind alkali-metal cations and when combined with TCNE or TTF dopants, provide a...

The interaction of the perimidone drug in solution state with the σ-acceptor iodine, the aliphatic π-acceptor tetracyanoethylene (TCNE) and the aromatic π-acceptor 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) have been studied through the initial formation of ionic intermediate to charge transfer (CT) complex in methanol at room temperature. The spectral studies of the complexes were determi...