The structures of the TTF (1) and some Ni-dithiolene derivatives (2–6). The parameter , estimating the DC, is also given (see text).
The resonance structures of NiBDT, according to VB computations.
CASSCF orbitals in which two electrons, forming the singlet biradical, are placed in NiBDT.
The CASSF and CASPT2 energies of as a function of the twist angle. The moiety is rotated around the axis (Fig. 1).
The and spin HOMOs of NiBDT and TTF, computed by the UHF method.
Excited states structure of NiBDT at the diradical optimized structure. The computations have been performed by employing the CASSCF/CASPT2 method.
Weights of eight resonance structures of VB calculations for NiBDT (Fig. 2).
Energy of resonance structures (Fig. 2). All values are in a.u. (conversion factors for energy units: )
A Basis set study of NiBDT (the B3LYP/SDD optimized geometry was employed to all calculations). The UBHandBHLYP functional was employed. All values are in a.u.
The polarizability and second hyperpolarizability of NiBDT (the properties were computed numerically, base field of 0.005 a.u.). The basis set was used. All values are in a.u. (conversion factors of a.u. to SI and esu are given in Ref. 85).
The polarizability, second polarizability of some Ni derivatives (the B3LYP/SDD optimized geometry was employed to all calculations) (Fig. 1). All the values (a.u.) were computed by employing the UBHand method. [The basis set was used for C,S, and H. For Ni the SDD effective core potential (Ref. 45) has been employed.]
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