and open shell C26 D3h symmetry conformation with
term
.
The quantum chemical calculations and investigations of three photo
electron donor molecules: carbazole (abbreviation of this compound will
be Cz and formula is C12H9N), N,N,N',N'-tetramethyl-1,4-phenylene-diamine
(abbreviation: TeMePhDA, formula: C6H4(N(CH3)2)2),
1,4-phenylenediamine (PhDA, C6H4(NH2)2);
several organic electron acceptor molecules: 2,4,7-trinitro-9-fluorenone
(TNF, C12H5O(NO2)3), 2,4,5,7-tetranitro-9-fluorenone
(TeNF, C12H4O(NO2)4), 7,7,8,8-
tetra-cyano-quino-dimethane (TCNQ, C8H4(CN)4),
2,4,7-trinitro-9-dicyano-fluorene (TN9(CN)2F, C12H5C(CN)2(NO2)3),
2,4,5,7-tetranitro-9-dicyano-fluorene (TeN9(CN)2F, C12H4C(CN)2(NO2)4),
1,2,4,5-tetra-cyano-benzene (TCNB, C6H2(CN)4),
2,3,5,6-tetrachlor-1,4-benzoquinone (TeClBQ, C6Cl4O2),
2,3,5,6-tetrafluoro-7,7,8,8-tetra-cyano-quino-dimethane (TeFTCNQ, C8F4(CN)4);
empty and endohedral fullerene C20+2n (n= 0, 2, 3, ..., 16)
molecules; electron donor - containing supermolecules (electron donors
are connected via the alkane or alkene electron insulator bridges with
electron acceptor molecules) and electron donor - containing supramolecules
(electron door and electron acceptor molecules are stabilised by the van
der Waals forces) were performed using semiempirical MNDO, AM1, PM3, and
CNDO/S-Configuration Interaction methods. The results of our investigations
show that photoactive charge transfer electron donor-containing supermolecules
and supramolecules should be molecular implementation of photodiodes. The
quantum mechanical investigations of fullerene C24, C26,
C28 molecule conformers are performed in the framework of point
set group theory and semiempirical PM3 configuration interaction, MNDO,
AM1. The main criterion of stability of calculated fullerene molecules
we stated the lowest total energy of various isomers and conformers that
appears due to the Jahn-Teller distortion. The most stable occurs C24
D6 symmetry conformation with term
and open shell C26 D3h symmetry conformation with
term
.
Molecular Implementation (MI) of two, three, four variable logic functions,
summators of neuromolecular networks, cells of molecular cellular automata,
molecular trigger - molecular logic devices were designed based on results
of semiempirical quantum chemical calculations of above mentioned electron
donor, electron insulator, electron acceptor and fullerene molecules. Complete
set of sixteen MIs of two variable logic functions (for example: OR, AND,
Implication, Equivalence, Difference, etc.) was designed and also proposed
using MIs of two variable molecular logic function initial basic sets:
{OR, AND, Negation} or {NOR} and, or {NAND}. We have described in more
detail the designed MIs of: a) two variable logic functions OR, NOR, AND,
NAND (from fullerene molecules) , Converse Unitary Negation-1, Converse
Unitary Negation-0, Unitary Negation-1, Unitary Negation-0, "0" and "1"
Matrix Constants; b) three variable logic functions AND, NAND, OR, NOR
analogs; c) four variable logic functions OR, NOR, AND, NAND analogs. The
electron hoping via the insulator bridges in the supermolecules: electron
donor-bridge-electron acceptor phenomenon was investigated by using CNDO/S-Configuration
Interaction method.
We are investigating in more detail the electronic structure of above mentioned planar electron donor and electron acceptor molecules, series of fullerene C60 substituted derivatives: C60CH2, C60C2H4, C60C3H6, C60C4H8 , electron donor-bridge-electron acceptor diodes, and triodes using ab initio Hartree-Fock and Density Functional Theory methods and designing new series of more correctly MIs of two variable logic functions OR, NOR, AND, NAND (two sets: one designed from planar molecules and another - from fullerene molecules) , Converse Unitary Negation-1, Converse Unitary Negation-0, Unitary Negation-1, Unitary Negation-0, "0" and "1" Matrix Constants based on geometry optimization procedure of above mentioned molecular devices.
A. Tamulis thanks CEA Saclay, France for the financial support.