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Moreover, we present a direct observation of the bond length alternation in a pure carbon chain by aberration corrected TEM.
Soliton structure of atomic charge alternation and bond length alternation data indicates the asymmetric nature of charge distribution with respect to geometry.
The effects of minimization of the bond length alternation and of the incorporation of donor-π-acceptor units are discussed in particular.
It is also demonstrated that no simple correlation does exist between the ground-state dipole moment or the bond length alternation and the λmax.
The theoretical calculations show that they all have a narrow band gap (⩽1.01 eV) due to their coplanar conformation, large intramolecular charge transfer and small bond length alternation.
Large intramolecular charge transfer and the small bond length alternation in the EDOT BDP copolymer resulted in an Eg of 0.7 eV.
Similar(41)
First hyperpolarizability and related properties such as the bond-length alternation parameter, dipole moment and polarizability of polyfluoroacetylene (PFA) oligomers are investigated by the Hartree-Fock, DFT and MP2 approaches.
The dihedral angle, bond length, bond-length alternation, electron density at bond critical points (BCPs), nucleus-independent chemical shift (NICS) and Wiberg bond index (WBI) are analyzed and correlated with conduction properties.
Unfortunately, the low resolution of the diffraction data does not allow us to reliably analyze the zinc to pyridine nitrogen bond lengths or bond-length alternation in the 1,3-butadiyne units.
The cyanine configuration is defined by the charge being fully and symmetrically delocalized over the entire conjugated backbone (nearly equal bond length, and consequently negligible bond-length alternation, BLA).
This lack of major bond-length alternations 3 or other structural reorganization indicates a 1 1 charge-transfer interaction between the weakly coupled donor (D) and acceptor (A) systems in compound 8, without a significant contribution of the antibonding π*-orbital character of the TCNPy subunit in the ground state.
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