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Design of Photoactive Molecular Devices Based on Quantum Chemical Investigations of Phenylenediamine, Carbazole, Tetracianoquinodimethane and Benzene Molecules

Jelena Tamulienea, Arvydas Tamulis*, a, Mindaugas L. Baleviciusb, and Nick A. Kotovc

aInstitute of Theoretical Physics and Astronomy,
A. Gostauto 12, 2600 Vilnius, Lithuania

bFaculty of Physics, Vilnius University,Sauletekio al. 9, III rumai, 2054 Vilnius, Lithuania
cDepartment of Chemistry, Oklahoma State University
Stillwater, Oklahoma 74078, USA

This is an abstract for a presentation given at the
Seventh Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is available on the web.


Quantum chemical ab initio design of photovoltaic elements and two variable logic functions of molecular digital computers are performing by using organic electron insulator, photo-induced electron donor and electron acceptor molecules and photoactive supermolecules.

The quantum chemical calculations and investigations of benzene (Ph), carbazole (Cz), 7,7,8,8-tetracianoquinodimethane (TCNQ) and 1,4-phenylenediamine (PhDA) molecules were done using BPW91 and B3PW91 models of Density Functional Theory (DFT) in cc-pVTZ basis sets coded in Gaussian 94, Revision E. 2 with full geometry optimization. The calculations of molecular diades designed from mentioned above molecules and bridges: -C2H2-, -N=N- were done using B3PW91\6-311G and Hartree-Fock\6-31G.

As an example we present here that according BPW91/cc-pVTZ calculation HOMO and LUMO of C6H6 molecule are respectively equal to -0.230 a. u (-6.259 eV) and -0.040 a. u. (-1.089 eV) that confirm that the molecule is weak electron acceptor. HOMO and LUMO of PhDA molecule are equal to -0.164 a. u. (-4.463 eV) and 0.003 a. u. (0.082 eV) respectively that means that one is good electron donor. The analysis of results of calculations showed that usage DFT B3PW91 and BPW91 methods in cc-pVTZ is acceptable for molecule geometry calculations and can be used for the design of new theoretically aided supermolecules which in future should be synthesized.

The design of molecular photoactive diade PhDA-C2H2-Ph is done based on the analysis of quantum characteristics of benzene and PhDA molecules. The results of optimization of interatomic distances and angles of molecular insulator bridge -C2H2- showed that planes of PhDA and benzene molecule fragments are oriented by 1.177 and 1.923 degrees respectively the plane of the bridge fragment. Small negative charge equals to 0.031 e transfers from PhDA molecule fragment to the -C2H2- and benzene molecule fragments. Therefore it can be expected that the electron charge should be transferred from PhDA fragment to benzene fragment during the diade excitation by light. The small charge transfer in ground state exists because of large value of condensed to bond all electrons between C atoms of bridge fragment. Calculations of the diade spectrum using configuration interactions single-excitation (CIS) Hartree-Fock method in 6-311G basis set in first excited state showed that the diade should be excited by wave length equals to 282.31 nm. This enables to use this molecular diade for the solar energy converters.

Using our results of quantum chemical calculations were designed two supermolecules:

  1. PhDA-N2-TCNQ-C2H2-TCNQ-N2-Cz and
  2. Cz-N2-TCNQ-C2H2-Ph-C2H2-Ph-C2H2-PhDA.

Depending on the conditions of excitation and the outputting of transferred electron charge the 1) supermolecule might be Converse Unitary Negation-1, Converse Unitary Negation-0, Unitary Negation-1 or unitary Negation-0 two variable logic functions. The 2) supermolecule might be And, Nand, «0» as well as «1» Matrix Constants depending of the way of excitation and outputting the transferred electron charge.

*Corresponding Address:
Arvydas Tamulis
Institute of Theoretical Physics and Astronomy, Theoretical Molecular Electronics Research Group
A. Gostauto 12, Vilnius 2600, Lithuania
Phone: +(370-2)-620861; fax: +(370-2)-225361 or +(370-2)-224694
e-mail:; WEBsite:


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