scholarly journals What Is the Structure of the Naphthalene–Benzene Heterodimer Radical Cation? Binding Energy, Charge Delocalization, and Unexpected Charge-Transfer Interaction in Stacked Dimer and Trimer Radical Cations

2015 ◽  
Vol 6 (7) ◽  
pp. 1111-1118 ◽  
Author(s):  
Isaac K. Attah ◽  
Sean P. Platt ◽  
Michael Meot-Ner (Mautner) ◽  
M. Samy El-Shall ◽  
Roberto Peverati ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Radical Cation ◽  
Energy Charge ◽  
Radical Cations ◽  
Cation Binding ◽  
Charge Delocalization ◽  
Charge Transfer Interaction

Study of Adsorption Properties of O2, CO2, NO2 and SO2 on Si-Doped Carbon Nanotube Using Density Functional Theory

2011 ◽  
Vol 110-116 ◽  
pp. 315-320
Author(s):  
M. R. Sonawane ◽  
B. J. Nagare
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Carbon Nanotube ◽  
Binding Energy ◽  
Density Of States ◽  
Density Functional ◽  
Population Analysis ◽  
Energy Charge ◽  
Basis Set ◽  
Functional Theory

We report reactivity of silicon doped single walled carbon nanotube (Si-CNT) towards the small atmospheric gas molecules O2, CO2, SO2and NO2using density functional theory based on the numerical basis set method. The reactivity of these molecules is explained on the basis of electronic properties such as binding energy, charge density, charge transfer and density of states. The large change in binding energy and formation of sigma (σ) bonds between silicon and oxygen atoms shows the strong chemisorption of the molecules on Si-CNT. Further, the density of states analysis clearly illustrate the reduction in the band gap and creation of extra state near the Fermi level, which acts as a catalytic center for adsorption of the molecules. The Mulliken population analysis indicates the charge transfer from Si-CNT to the molecules due to their more electronegativity.

INTERACTION OF BERYLLIUM WITH ACCEPTOR HYDROCARBONS: ELECTRONIC STRUCTURE AND SECOND HYPERPOLARIZABILITY

2013 ◽  
Vol 12 (06) ◽  
pp. 1350046 ◽  
Author(s):  
KAUSHIK HATUA ◽  
PRASANTA K. NANDI
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Computational Cost ◽  
Longitudinal Component ◽  
Basis Set ◽  
Thermally Stable ◽  
Second Hyperpolarizability ◽  
Charge Delocalization ◽  
Charge Transfer Interaction

Some selected acceptor-Be hydrocarbon complexes have been considered for evaluation of second hyperpolarizability at different DFT functional. All the complexes have been found thermally stable and there is a significant increase of second hyperpolarizability compared to the ligands. Second hyperpolarizability has been explained in terms of charge transfer interaction. Co-operative interaction is required for maximization of second hyperpolarizability. Localized charge transfer in the vicinity of metal alone cannot increase second hyperpolarizability while charge delocalization over entire molecule is mandatory. Substitution by more electropositive metals e.g. Mg , Ca have greater enhancement in longitudinal component of γ. Basis set 6-311++G** is reasonable with respect to computational cost at aug-cc-pVnZ's (n = D, T, Q) for evaluation of second hyperpolarizability for the present complexes.

Quantum Calculation of Proton and Other Charge Transfer Steps in Voltage Sensing in the Kv1.2 Channel

2019 ◽  
Author(s):  
Alisher M Kariev ◽  
Michael Green
Keyword(s):  
Charge Transfer ◽  
Energy Charge ◽  
Quantum Calculation ◽  
Quantum Calculations ◽  
Gating Current ◽  
Transmembrane Segment ◽  
Voltage Sensing ◽  
Standard Models ◽  
Charge Displacement ◽  
Voltage Sensing Domain

Quantum calculations on 976 atoms of the voltage sensing domain of the K<sub>v</sub>1.2 channel, with protons in several positions, give energy, charge transfer, and other properties. Motion of the S4 transmembrane segment that accounts for gating current in standard models is shown not to occur; there is H<sup>+ </sup>transfer instead. The potential at which two proton positions cross in energy approximately corresponds to the gating potential for the channel. The charge displacement seems approximately correct for the gating current. Two mutations are accounted for (Y266F, R300cit, cit =citrulline). The primary conclusion is that voltage sensing depends on H<sup>+</sup> transfer, not motion of arginine charges.

Fluorescence Quenching of Aminodiphenylamines with Chloromethanes

2002 ◽  
Vol 67 (8) ◽  
pp. 1154-1164 ◽  
Author(s):  
Nachiappan Radha ◽  
Meenakshisundaram Swaminathan
Keyword(s):  
Charge Transfer ◽  
Fluorescence Quenching ◽  
Ground State ◽  
Rate Constants ◽  
Quenching Mechanism ◽  
Quenching Rate ◽  
Charge Transfer Interaction ◽  
Electronically Excited ◽  
A Charge

The fluorescence quenching of 2-aminodiphenylamine (2ADPA), 4-aminodiphenylamine (4ADPA) and 4,4'-diaminodiphenylamine (DADPA) with tetrachloromethane, chloroform and dichloromethane have been studied in hexane, dioxane, acetonitrile and methanol as solvents. The quenching rate constants for the process have also been obtained by measuring the lifetimes of the fluorophores. The quenching was found to be dynamic in all cases. For 2ADPA and 4ADPA, the quenching rate constants of CCl4 and CHCl3 depend on the viscosity, whereas in the case of CH2Cl2, kq depends on polarity. The quenching rate constants for DADPA with CCl4 are viscosity-dependent but the quenching with CHCl3 and CH2Cl2 depends on the polarity of the solvents. From the results, the quenching mechanism is explained by the formation of a non-emissive complex involving a charge-transfer interaction between the electronically excited fluorophores and ground-state chloromethanes.

Electron n-doping of a highly electron-deficient chlorinated benzodifurandione-based oligophenylene vinylene polymer using benzyl viologen radical cations

2021 ◽  
Author(s):  
Teck Lip Dexter Tam ◽  
Albertus Denny Handoko ◽  
Ting Ting Lin ◽  
Jianwei Xu
Keyword(s):  
Radical Cation ◽  
Radical Cations ◽  
Benzyl Viologen ◽  
Electron Doping ◽  
N Doping ◽  
Polyphenylene Vinylene

Successful electron-doping of highly electron-deficient chlorinated benzodifurandione-based polyphenylene vinylene using viologen radical cation.

Enantioselective Nucleophilic Aromatic Substitution Reaction of Azlactones to Synthesize Quaternary α-Amino Acid Derivatives

Synlett ◽  
2020 ◽  
Author(s):  
Xiaohua Liu ◽  
Yi Li ◽  
Hao Pan ◽  
Wang-Yuren Li ◽  
Xiaoming Feng
Keyword(s):  
Hydrogen Bonding ◽  
Charge Transfer ◽  
Amino Acid ◽  
Substitution Reaction ◽  
Nucleophilic Aromatic Substitution ◽  
Amino Acid Derivatives ◽  
Amino Acid Esters ◽  
Aromatic Substitution ◽  
Charge Transfer Interaction ◽  
Acid Esters

AbstractAn asymmetric organocatalytic nucleophilic aromatic substitution reaction of azlactones with electron-deficient aryls was established. A variety of α-aryl α-alkyl α-amino acid esters and peptides were obtained in decent yields and stereoselectivities. A new bifunctional catalytic mode involving charge-transfer interaction and hydrogen bonding is proposed to explain the enantioselectivity.

scholarly journals Color-tunable arylaminoanthraquinone dyes through hydrogen-bond-assisted charge transfer interaction

RSC Advances ◽  
2021 ◽  
Vol 11 (39) ◽  
pp. 24217-24231
Author(s):  
Takashi Takeda ◽  
Yotaro Kasahara ◽  
Tomoyuki Akutagawa
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Charge Transfer Interaction ◽  
Color Tunable

A color-tunable anthraquinone library based on arylaminoanthraquinone was prepared through hydrogen-bond-assisted charge transfer interaction.

The Binding Energy of Charge-Transfer Excitons Localized at Polymeric Semiconductor Heterojunctions

2011 ◽  
Vol 115 (14) ◽  
pp. 7114-7119 ◽  
Author(s):  
Simon Gélinas ◽  
Olivier Paré-Labrosse ◽  
Colin-Nadeau Brosseau ◽  
Sebastian Albert-Seifried ◽  
Christopher R. McNeill ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Polymeric Semiconductor ◽  
Semiconductor Heterojunctions ◽  
Charge Transfer Excitons
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