scholarly journals Response to “Comment on ‘Roles of donor and acceptor nanodomains in 6% efficient thermally annealed polymer photovoltaics’” [Appl. Phys. Lett. 90, 163511 (2007)]

2008 ◽  
Vol 92 (7) ◽  
pp. 076102 ◽  
Author(s):  
David L. Carroll ◽  
Jiwen Liu ◽  
Manoj Namboothiry ◽  
Kyungkon Kim
Keyword(s):  
Polymer Photovoltaics ◽  
Donor And Acceptor

Roles of donor and acceptor nanodomains in 6% efficient thermally annealed polymer photovoltaics

2007 ◽  
Vol 90 (16) ◽  
pp. 163511 ◽  
Author(s):  
Kyungkon Kim ◽  
Jiwen Liu ◽  
Manoj A. G. Namboothiry ◽  
David L. Carroll
Keyword(s):  
Polymer Photovoltaics ◽  
Donor And Acceptor

scholarly journals Comment on “Roles of donor and acceptor nanodomains in 6% efficient thermally annealed polymer photovoltaics” [Appl. Phys. Lett. 90, 163511 (2007)]

2008 ◽  
Vol 92 (7) ◽  
pp. 076101 ◽  
Author(s):  
Moritz K. Riede ◽  
Toni Mueller ◽  
Bert Maennig ◽  
Karl Leo ◽  
Kristian O. Sylvester-Hvid ◽  
...  
Keyword(s):  
Polymer Photovoltaics ◽  
Donor And Acceptor

Stoichiometric Determination of Graphite Intercalation Compounds Using Rutherford Backscatiering Spectrometry

1983 ◽  
Vol 27 ◽  
Author(s):  
L. Salamanca-Riba ◽  
B.S. Elman ◽  
M.S. Dresselhaus ◽  
T. Venkatesan
Keyword(s):  
Experimental Error ◽  
Rutherford Backscattering Spectrometry ◽  
Rutherford Backscattering ◽  
Intercalation Compounds ◽  
Graphite Intercalation Compounds ◽  
X Ray ◽  
Donor And Acceptor ◽  
Graphite Intercalation ◽  
Non Destructive

ABSTRACTRutherford backscattering spectrometry (RBS) is used to characterize the stoichiometry of graphite intercalation compounds (GIC). Specific application is made to several stages of different donor and acceptor compounds and to commensurate and incommensurate intercalants. A deviation from the theoretical stoichiometry is measured for most of the compounds using this non-destructive method. Within experimental error, the RBS results agree with those obtained from analysis of the (00ℓ) x-ray diffractograms and weight uptake measurements on the same samples.

Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study

2021 ◽  
Vol 17 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Mehrnoosh Khaleghian ◽  
Marina Murashko ◽  
Mahin Ahmadianarog ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Gap ◽  
Adsorption Effect ◽  
Chemical Shift Tensors ◽  
Solvent Water ◽  
Donor And Acceptor ◽  
Before And After ◽  
Electron Donor And Acceptor

: For the first time in the present study, the non-bonded interaction of the Coniine (C8H17N) with carbon monoxide (CO) was investigated by density functional theory (DFT/M062X/6-311+G*) in the gas phase and solvent water. The adsorption of the CO over C8H17N was affected on the electronic properties such as EHOMO, ELUMO, the energy gap between LUMO and HOMO, global hardness. Furthermore, chemical shift tensors and natural charge of the C8H17N and complex C8H17N/CO were determined and discussed. According to the natural bond orbital (NBO) results, the molecule C8H17N and CO play as both electron donor and acceptor at the complex C8H17N/CO in the gas phase and solvent water. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules C8H17N and CO. We have also investigated the charge distribution for the complex C8H17N/CO by molecular electrostatic potential (MEP) calculations using the M062X/6-311+G* level of theory. The electronic spectra of the C8H17N and complex C8H17N/CO were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the C8H17N before and after the non-bonded interaction with the CO in the gas phase and solvent water. Therefore, C8H17N can be used as strong absorbers for air purification and reduce environmental pollution.

Polarity of a dative bond Donor and acceptor electronegativities

2018 ◽  
Vol 15 (4e) ◽  
pp. 335
Author(s):  
Julio J. Andrade Gamboa
Keyword(s):  
Dative Bond ◽  
Donor And Acceptor

<span>La polaridad de un enlace dativo entre átomos idénticos no puede ser explicada con base en las electronegatividades usuales. Si suponemos que ambos átomos tienen la misma electronegatividad, las cargas atómicas serán (tomando como unidad el valor absoluto de la carga del electrón) las cargas formales; esto es: —1 para el átomo aceptor y +1 para el átomo dador. Esto implica una polaridad anormalmente alta para un enlace covalente.</span>

Polarity of a dative bond Donor and acceptor electronegativities

2018 ◽  
Vol 15 (4e) ◽  
pp. 335
Author(s):  
Julio J. Andrade Gamboa
Keyword(s):  
Dative Bond ◽  
Donor And Acceptor

<span>La polaridad de un enlace dativo entre átomos idénticos no puede ser explicada con base en las electronegatividades usuales. Si suponemos que ambos átomos tienen la misma electronegatividad, las cargas atómicas serán (tomando como unidad el valor absoluto de la carga del electrón) las cargas formales; esto es: —1 para el átomo aceptor y +1 para el átomo dador. Esto implica una polaridad anormalmente alta para un enlace covalente.</span>

scholarly journals Sensitivity of Intra- and Intermolecular Interactions of Benzo[h]quinoline from Car–Parrinello Molecular Dynamics and Electronic Structure Inspection

2021 ◽  
Vol 22 (10) ◽  
pp. 5220
Author(s):  
Jarosław J. Panek ◽  
Joanna Zasada ◽  
Bartłomiej M. Szyja ◽  
Beata Kizior ◽  
Aneta Jezierska
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Quantum Effects ◽  
Potential Of Mean Force ◽  
Probability Density Distribution ◽  
Donor And Acceptor ◽  
Nuclear Quantum Effects ◽  
Vibrational Features

The O-H...N and O-H...O hydrogen bonds were investigated in 10-hydroxybenzo[h]quinoline (HBQ) and benzo[h]quinoline-2-methylresorcinol complex in vacuo, solvent and crystalline phases. The chosen systems contain analogous donor and acceptor moieties but differently coupled (intra- versus intermolecularly). Car–Parrinello molecular dynamics (CPMD) was employed to shed light onto principle components of interactions responsible for the self-assembly. It was applied to study the dynamics of the hydrogen bonds and vibrational features as well as to provide initial geometries for incorporation of quantum effects and electronic structure studies. The vibrational features were revealed using Fourier transformation of the autocorrelation function of atomic velocity and by inclusion of nuclear quantum effects on the O-H stretching solving vibrational Schrödinger equation a posteriori. The potential of mean force (Pmf) was computed for the whole trajectory to derive the probability density distribution and for the O-H stretching mode from the proton vibrational eigenfunctions and eigenvalues incorporating statistical sampling and nuclear quantum effects. The electronic structure changes of the benzo[h]quinoline-2-methylresorcinol dimer and trimers were studied based on Constrained Density Functional Theory (CDFT) whereas the Electron Localization Function (ELF) method was applied for all systems. It was found that the bridged proton is localized on the donor side in both investigated systems in vacuo. The crystalline phase simulations indicated bridged proton-sharing and transfer events in HBQ. These effects are even more pronounced when nuclear quantization is taken into account, and the quantized Pmf allows the proton to sample the acceptor area more efficiently. The CDFT indicated the charge depletion at the bridged proton for the analyzed dimer and trimers in solvent. The ELF analysis showed the presence of the isolated proton (a signature of the strongest hydrogen bonds) only in some parts of the HBQ crystal simulation. The collected data underline the importance of the intramolecular coupling between the donor and acceptor moieties.

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