Ab initio quantum chemical design of supermolecule logical devices

Tamulis, Arvydas; Rinkevičius, Žilvinas; Tamulienė, Jelena; Tamulis, V.; Balevicius, M. L.; Graja, A.

doi:10.1117/12.426905

Cited by 10 publications

(17 citation statements)

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“…The geometries of the above molecules obtained applying B3PW91/6-311G** basis set exhibit marked resemblance to geometrical structure of this supermolecule obtained by B3PW91/6-311G and 6-31G. Moreover, we have compared the UV and visible spectra of the DO3 molecule obtained by TD B3PW91/6-31G, CIS HF/6-311G** methods with experimentally measured spectra of this molecule in hexane solution [11]. The performance of these methods is found to be good.…”

Section: Resultsmentioning

confidence: 87%

How Has the Bridge Fragment Chosen to Design Charge Transfer Molecular Device?

2004

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Applying the time-dependent density functional theory (TD-DFT) method the design of molecular logical functions from the dithieno[3,2-b:2 ,3 -d]thiophene (thiophene) and azo-dye Disperse Orange 3 (DO3) molecules joined with various electron-insulator bridges is performed. Based on the results of the investigations, the main design rules for the selection of the bridge fragment between a photoacceptor and photo-donor of a charge transfer molecular device are proposed.

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Section: Resultsmentioning

confidence: 87%

How Has the Bridge Fragment Chosen to Design Charge Transfer Molecular Device?

2004

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“…This implies that the covalent bonding of the 8-oxo-guanine to the PNA fragment to one of the bipyridines breaks the D 3 symmetry and splits the degenerate lines at 455.2 nm, 450.7 nm, 441.6 nm, and 429.7 nm (see Table 2). Despite the greater complexity of the larger covalently bonded 8-oxo-guanine-PNA-Ru(bpy) 2+ 3 supermolecule compared with that of the Ru(bpy) 2+ 3 molecule alone, the peaks of the spectrum of the more complex molecule did not show a clear shift to the red as had been previously seen for the softly "bonded" supramolecule based on the 1,4-bis(N,Ndimethylamino) naphthalene sensitizer molecule to which the other molecules are loosely attached by hydrogen bonds and Van der Waals forces [6][7][8]13]. …”

Section: Quantum Modellingmentioning

confidence: 82%

“…The molecular electronics and spintronics logical gates are created for regulating the photosynthesis, growing and dividing of artificial living cells and nanobiorobots [9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Quantum processes in 8-Oxo-Guanine-Ru(bipyridine)32+ photosynthetic systems of artificial minimal cells

Tamulis¹,

Grigalavicius²,

Krisciukaitis³

et al. 2011

Open Physics

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Abstract:Density functional theory methods were used to investigate various self-assembled photoactive bioorganic systems of interest for artificial minimal cells. The cell systems studied are based on nucleotides or their compounds and consisted of up to 123 atoms (not including the associated water or methanol solvent shells) and are up to 2.5 nm in diameter. The electron correlation interactions responsible for the weak hydrogen and Van der Waals chemical bonds increase due to the addition of a polar solvent (water or methanol). The precursor fatty acid molecules of the system also play a critical role in the quantum mechanical interaction based self-assembly of the photosynthetic center and the functioning of the photosynthetic processes of the artificial minimal cells. The distances between the separated sensitizer, fatty acid precursor, and methanol molecules are comparable to Van der Waals and hydrogen bonding radii. As a result the associated electron correlation interactions compress the overall system, resulting in an even smaller gap between the highest occupied molecular orbital (HOMO), and lowest unoccupied molecular orbital (LUMO) electron energy levels and photoexcited electron tunnelling occurs from the sensitizer (either Ru(bpy) 2+ 3 or [Ru(bpy) 2 (4-Bu-4'-Me-2,2'-bpy)] 2+ + derivatives) to the precursor fatty acid molecules (notation used: Me = methyl; Bu = butyl; bpy = bipyridine). The shift of the absorption spectrum to the red for the artificial protocell photosynthetic centers might be considered as the measure of the complexity of these systems. 31.10.+z, 31.15.A-, 31.15.ae, 33.15.-e, 33.20.- PACS (2008):

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“…Previously we have designed several light driven molecular machines and moving molecular logic devices but it was done without detailed study of light induced charge transfer [5][6][7][8][9][10][11]. In the past, we have designed molecular logic devices based on semiempirical methods [5][6][7][8][9][10][11] calculating charge transfer using simple CNDO/S-CI method [8][9][10][11] and now we are using time-dependent density functional theory (TD-DFf) [12] installed in GAUSSIAN 98 A.7 [13].…”

Section: Introductionmentioning

confidence: 99%

“…In the past, we have designed molecular logic devices based on semiempirical methods [5][6][7][8][9][10][11] calculating charge transfer using simple CNDO/S-CI method [8][9][10][11] and now we are using time-dependent density functional theory (TD-DFf) [12] installed in GAUSSIAN 98 A.7 [13]. In this study we concentrated on our newly designed molecular logic devices and vizualization of electron charge transfer in different excited states.…”

Section: Introductionmentioning

confidence: 99%

Quantum Chemical Design of Light Driven Molecular Logical Machines

Tamulis¹,

Rinkevičius

Tamulienė³

et al. 2002

Molecular Low Dimensional and Nanostructured Materials for Advanced Applications

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Density functional theory time dependent (Dfl-TD) model B3PW91\6-3I1G** calculations of azo-dye Disperse Orange 3 (D03) molecule show that in radiationless, first and fourth transitions, electron charge moves out from -N=N-bridge, which supports our recently found per linear trans-cis isomerization way. The results of light induced internal molecular motions in azo-dyes molecules have been used for the design and B3PW91-TD/6-3I1G** calculations of light driven logically controlled (OR function) molecular machine composed from organic photoactive electron donor molecule dithieno[3,2-b:2',3'-dlthiophene and electron accepting and moving part of D03 molecule. New fluorescing single supermolecular device was designed and its geometry optimization and electronic structure calculations were performed by Hartree-Fock (HF)/6-31 G method.

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Ab initio quantum chemical design of supermolecule logical devices

Cited by 10 publications

References 0 publications

How Has the Bridge Fragment Chosen to Design Charge Transfer Molecular Device?

How Has the Bridge Fragment Chosen to Design Charge Transfer Molecular Device?

Quantum processes in 8-Oxo-Guanine-Ru(bipyridine)32+ photosynthetic systems of artificial minimal cells

Quantum Chemical Design of Light Driven Molecular Logical Machines

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