scholarly journals Mutually exclusive hole and electron transfer coupling in cross stacked acenes

2021 ◽  
Author(s):  
Alfy Benny ◽  
Remya Ramakrishnan ◽  
Mahesh Hariharan
Keyword(s):  
Electron Transfer ◽  
Charge Transfer ◽  
Molecular Orbitals ◽  
Optoelectronic Property ◽  
Frontier Molecular Orbitals ◽  
Highly Sensitive

Topology of frontier molecular orbitals (FMOs) induce highly sensitive charge transfer coupling with variation in intermolecular arrangement. A consistent optoelectronic property correlated to a specific aggregate architecture independent of the...

Effect of Ligands on the Photoluminescence Performance of Ir(III) Complexes: A Theoretical Exploration

2013 ◽  
Vol 798-799 ◽  
pp. 219-222
Author(s):  
Jian Po Zhang ◽  
Li Jin ◽  
Xing Jin ◽  
Xiu Yun Sun ◽  
Fu Quan Bai
Keyword(s):  
Charge Transfer ◽  
Ground State ◽  
Electronic Structures ◽  
Spectroscopic Properties ◽  
Molecular Orbitals ◽  
Experimental Results ◽  
Frontier Molecular Orbitals ◽  
Bond Lengths ◽  
Td Dft

A series of iridium (III) complexes (C^N)2Ir (Pic) (C^N = Phi (1), Ppi (2), Mpfpi (3), and Cpfpi (4) have been investigated theoretically to explore their electronic structures and spectroscopic properties. The calculate bond lengths of Ir-N and Ir-O in the ground state agree well with the corresponding experimental results. At the TD-DFT and PCM levels, 1-4 give rise to absorptions at 359, 360, 348, and 335 nm and phosphorescent emissions at 454 , 469, 441, and 425 nm, respectively. The transitions of 1-4 are all attributed to {[d (Ir)+π (C^N)][π*(C^N) or π*(Pic)]} charge transfer. It is shown that the emissions are significantly dominated by the metal participating in the frontier molecular orbitals and affected by the C^N ligands.

scholarly journals Sensors: Highly Selective SAM-Nanowire Hybrid NO2 Sensor: Insight into Charge Transfer Dynamics and Alignment of Frontier Molecular Orbitals (Adv. Funct. Mater. 5/2014)

2014 ◽  
Vol 24 (5) ◽  
pp. 566-566
Author(s):  
Martin W. G. Hoffmann ◽  
Joan Daniel Prades ◽  
Leonhard Mayrhofer ◽  
Francisco Hernandez-Ramirez ◽  
Tommi T. Järvi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals ◽  
No2 Sensor ◽  
Charge Transfer Dynamics ◽  
Insight Into

scholarly journals Theoretical quantum study about the adsorption of BH4 - onto X(100) where (X = Cu, Ag and Au)

2017 ◽  
Vol 56 (3) ◽  
Author(s):  
Luis Humberto Mendoza-Huizar ◽  
Diana Elizabeth García Rodríguez ◽  
Clara Hilda Rios-Reyes ◽  
Alejandro Alatorre-Ordaz
Keyword(s):  
Electron Transfer ◽  
Electronic Properties ◽  
Density Of States ◽  
Electron Acceptor ◽  
Ionization Energy ◽  
Fukui Function ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals ◽  
Reactivity Descriptors ◽  
Adsorption Energies

In present work we analyzed some electronic properties involved during the adsorption of <strong>BH</strong><sub>4-</sub> on Cu(100), Ag(100) and Au(100) surfaces. Reactivity descriptors such as ionization energy, hardness, electrophilicity, frontier molecular orbitals, condensed Fukui function, adsorption energies and density of states were calculated to identify changes in the reactivity on Cu(100), Ag(100) and Au(100). The results suggest the <strong>BH</strong><sub>4-</sub> adsorption is favored on Cu(100) more than on Ag(100) or Au(100). The <strong>BH</strong><sub>4-</sub> <strong>-</strong>Au(100) system showed higher values of <em>μ</em> and <em>ω</em> in comparison with <strong>BH</strong><sub>4-</sub> <strong>-</strong>Ag(100) and <strong>BH</strong><sub>4-</sub> <strong>-</strong>Cu(100) systems. Last results suggest that gold is a better electron acceptor in comparison with silver and copper. Also, the fraction of electrons transferred during the <strong>BH</strong><sub>4-</sub> adsorption was calculated indicating a bigger electron transfer from <strong>BH</strong><sub>4-</sub> to Cu(100) compared to Au and Ag.

scholarly journals Highly Selective SAM-Nanowire Hybrid NO2Sensor: Insight into Charge Transfer Dynamics and Alignment of Frontier Molecular Orbitals

2013 ◽  
Vol 24 (5) ◽  
pp. 595-602 ◽  
Author(s):  
Martin W. G. Hoffmann ◽  
Joan Daniel Prades ◽  
Leonhard Mayrhofer ◽  
Francisco Hernandez-Ramirez ◽  
Tommi T. Järvi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals ◽  
Charge Transfer Dynamics ◽  
Insight Into

Prediction of Antiglycation Activity by Calculating the Energies of Frontier Molecular Orbitals for New 4-Hydroxy-1,4-Dihydroazolo[5,1-c]-1,2,4-Triazines Used as an Example

2020 ◽  
Vol 46 (6) ◽  
pp. 1278-1284
Author(s):  
R. A. Litvinov ◽  
R. A. Drokin ◽  
D. D. Shamshina ◽  
M. Yu. Kalenova ◽  
L. E. Usmianova ◽  
...  
Keyword(s):  
Molecular Orbitals ◽  
Frontier Molecular Orbitals

The dehydrogenation of 1,4-dihydronaphthalene by tetrachloro-p-benzoquinone

1976 ◽  
Vol 54 (14) ◽  
pp. 2261-2265 ◽  
Author(s):  
Z. M. Hashish ◽  
I. M. Hoodless
Keyword(s):  
Electron Transfer ◽  
Charge Transfer ◽  
Reaction Rate ◽  
Second Order ◽  
Charge Transfer Complexes ◽  
Ion Transfer ◽  
Hydride Ion ◽  
Rate Determining Step ◽  
Hydride Ion Transfer

The dehydrogenation of 1,4-dihydronaphthalene by tetrachloro-p-benzoquinone in phenetole solution has been investigated. The present work does not fully confirm earlier studies which report that the reaction follows second-order kinetics and that the hydride ion transfer is rate determining. In the investigations described in this paper second-order kinetics are only observed in the later stages of the reaction and a 1:1 stoichiometry of the reactants in the process is not obtained. Substitution of tritium in the 1,4-positions of the hydrocarbon appears to not significantly affect the reaction rate. The present results indicate that charge-transfer complexes are formed in the reaction and it is suggested that electron transfer within these complexes could be the rate-determining step in the dehydrogenation.

Highly sensitive and selective chemosensors for Cu2+and Al3+based on photoinduced electron transfer (PET) mechanism

RSC Advances ◽  
2015 ◽  
Vol 5 (35) ◽  
pp. 27282-27289 ◽  
Author(s):  
Santosh Chemate ◽  
Nagaiyan Sekar
Keyword(s):  
Electron Transfer ◽  
Photoinduced Electron Transfer ◽  
Detection Limits ◽  
Highly Sensitive

Two new fluorescent PET chemosensors were synthesised from an acridine core. The sensors can be used to monitor Cu2+and Al3+in CH3CN. The detection limits for7a–Cu2+and7b–Al3+were calculated to be 2.8 × 10−7M and 5.8 × 10−7M, respectively.

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