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

Tamulienė, Jelena; Balevicius, M. L.; Tamulis, Arvydas

doi:10.1007/s11224-004-0733-0

Cited by 3 publications

(4 citation statements)

References 9 publications

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“…In all these investigations the convergence was achieved and the stationary point was found [15,16]. The geometries of the above molecules obtained applying B3PW91 / 6-311G * * basis set exhibit a marked resemblance to the geometrical structure of the supermolecule obtained by B3PW91 / 6-311G and 6-31G.…”

Section: Problem Formulation Investigation Method and Resultsmentioning

confidence: 89%

“…This bridge fragment is chosen not accidentally. It has been shown that the bridge fragments not only fix the orientation of the photoelectron donor and photoelectron acceptor molecules with respect to each other but also play a crucial role in the mediation of the electron transfer process by changing electronic properties of the excited state [15].…”

Section: Problem Formulation Investigation Method and Resultsmentioning

confidence: 99%

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Quantum mechanical design of two logical functions molecular device

Tamulienė¹

2006

Lithuanian J. Phys.

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Quantum mechanical investigations of isolate molecules and a bridge fragment are performed. Based on the investigation results, the design of two logical functions device was done. The investigation results indicate that the molecular device could be applied as logical YES and / or NOT functions. The extension of the concept of a molecular device is of interest for the growth of nanoscience and the development of nanotechnology, as well as the control of chemical reactions.

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Section: Problem Formulation Investigation Method and Resultsmentioning

confidence: 89%

Section: Problem Formulation Investigation Method and Resultsmentioning

confidence: 99%

Quantum mechanical design of two logical functions molecular device

Tamulienė¹

2006

Lithuanian J. Phys.

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“…W-7405-ENG-36 and used neutral radical molecules for quantum information processing. [8][9][10][11][12] The aims of this paper are: (i) to design structural and optical properties of the complex molecular photosynthetic system of artificial minimal cell using time dependent density functional theory that has proven to have reasonable agreement with existing experiments at LANL and SDU; * Author to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Molecular Spintronics Control of Photosynthesis in Artificial Cell

Tamulis¹,

Grigalavicius²

2013

Jnl of Comp & Theo Nano

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Quantum density functional theory studied photosynthetic system consists of photoelectron donor neutral radical molecule (5-(4-(1-hydroxyethyl)phenyl)pentanoic acid (1), a precursor of fatty acid (pFA, 2-oxo-2-phenylethyl ester) molecule and water molecules. The system include an explicitly simulated aqueous environment consisting of some 155 atoms and is up to about 2.3 nm in diameter. The quantum mechanical based electron correlation interactions are the source of the weak hydrogen and Van der Waals chemical bonds that are critical to the behavior of this system. Polar water molecules increase the strength of these bonds and thus play a central role in the self assembly and functioning of the systems studied. The distances between the separated neutral radical, precursor of the fatty acid, and water molecules are comparable to Van der Waals and hydrogen bonding radii. As a result, these nonlinear quantum interactions compress the overall molecular system resulting in a smaller gap between the HOMO and LUMO electron energy levels that in turn allows enhanced tunneling of photoexcited electrons from the sensitizer molecule (1) to the pFA. Electron spin density transfer rates in the intense absorption states were calculated and visualized in neutral radicals supramolecule (1). The metabolism involves magnetically controlled photoexcitation of an electron in these neutral radical supramolecule which possess stable or oriented spin. The main quantum mechanical research result of this paper is that the non-conventional system which were proposed include the use of molecular spintronics logic gate to control growth and division of artificial living cell. The excited electron is used to cleave a waste organic molecule resulting in the formation of the desired product.

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“…Tamuliene et al [136] discussed the electronic affect of conjugated rings bridged by -CH=CH-, -CH=N-, and -CH 2 CH 2 -. One would assume that thermochemistry could provide another ken on these bridges.…”

Section: Introductionmentioning

confidence: 99%

Interplay of thermochemistry and structural chemistry, the journal (volume 15, 2004) and the discipline

Stem

Liebman

2006

Struct Chem

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As practiced disciplines, structural chemistry, and thermochemistry need not necessarily be related. Yet such relationships, ranging from minor to very close, can help our overall understanding and detailed analyses of the species and methods under consideration. In the current study, these relations are made more evident from among the contents of the journal "Structural Chemistry" (Vol. 15) for the year 2004. The year's articles have been reviewed, giving to most of those appearing therein a thermochemical commentary, "spin" or "slant." A special emphasis is made on raising questions or noting possible future research topics that arise when looking at the relations noted earlier.

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

Cited by 3 publications

References 9 publications

Quantum mechanical design of two logical functions molecular device

Quantum mechanical design of two logical functions molecular device

Molecular Spintronics Control of Photosynthesis in Artificial Cell

Interplay of thermochemistry and structural chemistry, the journal (volume 15, 2004) and the discipline

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