Quantum chemical ab initio design of multivariable anisotropic random-walk stilbene and azo-dyes based molecular devices

Arvydas Tamulis1, Jelene Tamuliene1, Nick A. Kotov2
 
1 Institute of Theoretical Physics and Astronomy, A. Gostauto 12, 2600 Vilnius, Lithuania
 2Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, USA
 
The quantum chemical simulations of two, three, four and six anisotropic random-walk stilbene and azo-dyes based molecular devices were performed by using Hartree-Fock and Density Functional Theory B3PW91 model methods in 6-311G** basis set.

Two variable anisotropic random-walk stilbene based molecular device is designed from carbazole (Cz), 1,4-phenilenediamine (PhDA), stilbene and TCNQ molecules joined with -C2H2- fragment bridges (see fig.)

 

 The device should be possible to excite by two different wavelenghts that corresponds approximatelly wavelenghts of Cz and PhDA. After excitation this supermolecule should be deformed by two different ways and after electron tunneling to acceptor fragment TCNQ this molecule should disipate the energy moving on the surface by two different ways.

 Three variable anisotropic random-walk stilbene based molecular device is designed from Cz, PhDA, N,N,N',N'-tetramethyl-1,4-phenylenediamine (TeMePhDA), stilbene and TCNQ molecules joined with -C2H2- fragment bridges. Four variable anisotropic random-walk stilbene based molecular device is designed from Cz, PhDA, stilbene, TCNQ and TCNB molecules joined with -C2H2- fragment bridges. Six variable anisotropic random-walk stilbene based molecular device is designed from Cz, PhDA, TeMePhDA, stilbene TCNQ and TCNB molecules joined with -C2H2- fragment bridges.

 Acknowledgements : Our research described in this article was supported by the Governments of Lithuania, U.S.A and France. A. Tamulis thanks J.-M. Nunzi for the invitation to CEA, Saclay. Authors thanks the Department of Chemistry, Oklahoma State University, Stillwater, Oklahoma 74078, USA for the allowance to use DEC-AXP-OSF/1 computer and installed here Gaussian 94 Revision E.2 package