Hybridization and de-hybridization between the locally-excited (LE) state and the charge-transfer (CT) state: a combined experimental and theoretical study

2016 ◽  
Vol 18 (35) ◽  
pp. 24176-24184 ◽  
Author(s):  
Yu Gao ◽  
Shitong Zhang ◽  
Yuyu Pan ◽  
Liang Yao ◽  
Haichao Liu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Dft Method ◽  
Locally Excited ◽  
Gradual Evolution ◽  
Td Dft

Gradual evolution of hybridization process between the LE and CT states is investigated in a series of TPA–PI (HxVy) derivatives by TD-DFT method.

scholarly journals Experimental and theoretical study on solvent and substituent effects on the intramolecular charge transfer in 3-[(4-substituted)phenylamino]isobenzofuran-1(3H)-ones

2018 ◽  
Vol 83 (2) ◽  
pp. 139-155 ◽  
Author(s):  
Nevena Prlainovic ◽  
Milica Rancic ◽  
Ivana Stojiljkovic ◽  
Jasmina Nikolic ◽  
Sasa Drmanic ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Energy Gap ◽  
Intramolecular Charge Transfer ◽  
Substituent Effects ◽  
Dft Method ◽  
Electronic Excitations ◽  
Functional Theory ◽  
Td Dft

The substituent and solvent effects on solvatochromism in 3-[(4-substituted) phenylamino]isobenzofuran-1(3H)-ones were studied using experimental and theoretical methodologies. The effect of specific and non-specific solvent?solute interactions on the shifts of UV?Vis absorption maxima were evaluated using the Kamlet?Taft and Catal?n solvent parameter sets. The experimental results were studied by density functional theory (DT) and time-dependent density functional theory (TD-DFT). The HOMO/LUMO energies (EHOMO/ELUMO) and energy gap (Egap) values, as well as the mechanism of electronic excitations and the changes in the electron density distribution in both ground and excited states of the investigated molecules were studied by calculation in the gas phase. The electronic excitations were calculated by the TD-DFT method in the solvent methanol. It was found that both substituents and solvents influence the degree of ?-electron conjugation of the synthesized molecules and affect the intramolecular charge transfer character.

scholarly journals Theoretical study on mechanism of the photochemical ligand substitution of fac-[ReI(bpy)(CO)3(PR3)]+ complex

2016 ◽  
Vol 18 (26) ◽  
pp. 17557-17564 ◽  
Author(s):  
Kenichiro Saita ◽  
Yu Harabuchi ◽  
Tetsuya Taketsugu ◽  
Osamu Ishitani ◽  
Satoshi Maeda
Keyword(s):  
Theoretical Study ◽  
Dft Method ◽  
Ligand Substitution ◽  
Ligand Dissociation ◽  
Td Dft ◽  
Dominant Process

The mechanism of the CO ligand dissociation of fac-[ReI(bpy)(CO)3P(OMe)3]+ has theoretically been investigated, as the dominant process of the photochemical ligand substitution (PLS) reactions of fac-[ReI(bpy)(CO)3PR3]+, by using the (TD-)DFT method.

Theoretical study on the optical and electronic properties of graphene quantum dots doped with heteroatoms

2018 ◽  
Vol 20 (22) ◽  
pp. 15244-15252 ◽  
Author(s):  
Jianguang Feng ◽  
Hongzhou Dong ◽  
Beili Pang ◽  
Feifei Shao ◽  
ChunKai Zhang ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Charge Transfer ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Graphene Quantum Dots ◽  
Electron Densities ◽  
Optical And Electronic Properties ◽  
Td Dft

By the TD-DFT approach, we demonstrate that heteroatoms can assist charge transfer and alter the distribution of electron densities in doped-GQDs.

Encapsulation of anticancer drug Ibrance into the CNT(8,8-7) nanotube: A study based on DFT method

2022 ◽  
pp. 1-19
Author(s):  
Ziba Tavakoli ◽  
Masoome Sheikhi ◽  
Siyamak Shahab ◽  
Sadegh Kaviani ◽  
Batool Sheikhi ◽  
...  
Keyword(s):  
Drug Delivery ◽  
Charge Transfer ◽  
Anticancer Drug ◽  
Dft Calculation ◽  
Dft Method ◽  
The Other ◽  
Solvent Water ◽  
Donor And Acceptor ◽  
Td Dft ◽  
Electron Donor And Acceptor

In this research, a DFT calculation was performed for study to investigate the encapsulation of the anticancer drug Ibrance into CNT(8,8-7) by using M062X/6-311G * level of theory in the solvent water. TD-DFT method was used to compute the electronic spectra of the Ibrance drug, CNT(8,8-7) and complex CNT(8,8-7)/Ibrance in aqueous medium for the study of non-bonded interaction effect. The non-bonded interaction effects of Ibrance drug with CNT(8,8-7) on the electronic properties and natural charges have been also studied. The results display the change in title parameters after process adsorption. According to NBO results, the molecule Ibrance and CNT(8,8-7) play as both electron donor and acceptor at the complex CNT(8,8-7)/Ibrance. Charge transfer, on the other hand, occurs between the bonding, antibonding, or nonbonding orbitals of Ibrance drug and CNT (8,8-7). According to QTAIM analysis and the LOL and ELF values, all intermolecular bonds in the complex are non-covalent in nature. As a result, CNT(8,8-7) can be thought of as a drug delivery system for transporting Ibrance as an anticancer drug within biological systems.

Theoretical study of metallasilatranes; Bonding nature and prediction of new metallasilatrane

2011 ◽  
Vol 76 (5) ◽  
pp. 619-629 ◽  
Author(s):  
Shigeyoshi Sakaki ◽  
Daisuke Kawai ◽  
Shinya Tsukamoto
Keyword(s):  
Charge Transfer ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Population Analysis ◽  
Dft Method ◽  
Basis Sets ◽  
Equilibrium Geometry ◽  
Polarization Function ◽  
Species Population ◽  
Polarization Functions

The new bond between Pt atom and hypervalent six-coordinate Si species in platinum-silatrane reported recently was theoretically investigated mainly with DFT method and in part with MP2 method. The DFT method with B3PW91 and M06 functionals reproduces well the Pt–Si, Pt–Cl and Si–N bond distances. Though the Si–Cl distance is overestimated by all functionals employed here when one d polarization function is added to each of Si and Cl, the M06-optimized Si–Cl distance is close to the experimental value when two d polarization functions are added to each of Si and Cl, suggesting that the functional and basis sets must be carefully employed in theoretical calculation of hypervalnet six-coordinate Si species. Population analysis clearly indicates that the Pt–Si bond is formed by the charge-transfer (CT) from the occupied dσ orbital of Pt to the empty p orbital of Si, which enhances the CT from the S atoms and Cl ligand to the Pt center. Besides platinum- and palladium-silatranes, no metallasilatrane has been reported so far. Based on the knowledge of bonding nature, we presented theoretical prediction that iridium(I) can form a similar metallasilatrane. Actually, the DFT calculation indicates that iridium-silatrane has essentially the same equilibrium geometry and bonding nature as those of platinum-silatrane.

scholarly journals Theoretical study of Charge Transfer simulation At Fe Metal with Ge and ZnO semiconductors Nano devices material

2017 ◽  
Vol 119 ◽  
pp. 325-331 ◽  
Author(s):  
Hadi J.M. Al-Agealy ◽  
Taif Saad Al Maadhede ◽  
B. Al Shafaay ◽  
Raad H. Mjeed ◽  
Ahmed M. Ashweik
Keyword(s):  
Charge Transfer ◽  
Theoretical Study

Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?

2016 ◽  
Vol 145 (24) ◽  
pp. 244705 ◽  
Author(s):  
Shuang-Bao Li ◽  
Yun Geng ◽  
Yu-Ai Duan ◽  
Guang-Yan Sun ◽  
Min Zhang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Transfer Mechanism ◽  
Charge Transfer Mechanism ◽  
Donor Acceptor

Evaluating push–pull dye efficiency using TD-DFT and charge transfer indices

2013 ◽  
Vol 15 (46) ◽  
pp. 20210 ◽  
Author(s):  
Gregorio García ◽  
Carlo Adamo ◽  
Ilaria Ciofini
Keyword(s):  
Charge Transfer ◽  
Td Dft
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