Effect of chemical substitution on the ionization potentials and electron affinity of systems with conjugated bonds

1982 ◽  
Vol 17 (4) ◽  
pp. 363-371 ◽  
Author(s):  
Yu. B. Vysotskii
Keyword(s):  
Electron Affinity ◽  
Ionization Potentials ◽  
Chemical Substitution

Many-particle effects in the calculation of ionization potentials and electron affinity of the C60 molecule

1994 ◽  
Vol 226 (3-4) ◽  
pp. 381-386 ◽  
Author(s):  
Michael C. Böhn ◽  
Joachim Schulte ◽  
Sabine Philipp
Keyword(s):  
Electron Affinity ◽  
Ionization Potentials

scholarly journals Ionization potentials and electron affinity of oganesson with relativistic coupled cluster method

2021 ◽  
pp. 107-123
Author(s):  
Yangyang Guo ◽  
Lukáš F. Pašteka ◽  
Ephraim Eliav ◽  
Anastasia Borschevsky
Keyword(s):  
Electron Affinity ◽  
Ionization Potentials ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method

Charge-Transfer Complexes of Some Heteroarylthiourea Derivatives with π-Acceptors

1993 ◽  
Vol 58 (12) ◽  
pp. 2846-2852
Author(s):  
Maher M. A. Hamed ◽  
Hassan M. A. Salman ◽  
Elham M. Abd-Alla ◽  
Mohamed R. Mahmoud
Keyword(s):  
Molecular Structure ◽  
Charge Transfer ◽  
Spectral Data ◽  
Stability Constants ◽  
Electron Affinity ◽  
Ionization Potentials ◽  
Charge Transfer Complexes ◽  
Ct Complexes

Charge-transfer complexes of some heteroarylthiourea derivatives with π-accptors have been studied spectrophotometrically in CH2Cl2. Spectral data, stability constants and enthalpies of complexation are reported. From the energies of the CT transition, ionization potentials of the donors have been obtained. Effects of donor molecular structure, π-acceptor electron affinity and nature of solvent on KCT of complexes are investigated and discussed. It is deduced that the formed CT complexes are of n-π kind and of 1 : 1 stoichiometry.

MNDO Studies on Electron Affinity and Ionization Potentials of Polycyano Derivatives of some Unsaturated Hydrocarbons and Benzene

1984 ◽  
Vol 39 (4) ◽  
pp. 386-390 ◽  
Author(s):  
Julian Mirek ◽  
Andrzej Buda
Keyword(s):  
Ionization Potential ◽  
Electron Affinity ◽  
Linear Correlation ◽  
Ionization Potentials ◽  
Unsaturated Hydrocarbons ◽  
Mndo Calculations ◽  
Homo And Lumo ◽  
Optimization Of Geometry ◽  
Derivatives Of ◽  
Semiempirical Mndo

Semiempirical MNDO calculations with optimization of geometry were carried out for several polycyano derivatives of some unsaturated hydrocarbons and benzene. The results show that the MNDO method overestimates the AEA s (adiabatic electron affinity) by about 0.575 eV. as is seen from the equation AEAexp = 0.998 AEAMNDO - 0.575; R = 0.9995. It was found that there exists a linear correlation between the energies of LUMO and the AEA's of the investigated compounds: AEA = - 1078 LUMO + 0.387; R = 0.9979 for 40 points.MNDO does not show a linear correlation of AEA with IP (ionization potential). Generally, with increasing number of cyano substituents in unsaturated hydrocarbons the energy of HOMO and LUMO decreases, but this may not necessarily be true for higher molecular orbitals.

Theoretical study of the vertical electron affinity and ionization potentials of C3

1984 ◽  
Vol 89 (2) ◽  
pp. 245-256 ◽  
Author(s):  
K.K. Sunil ◽  
Anita Orendt ◽  
Kenneth D. Jordan ◽  
Doug Defrees
Keyword(s):  
Electron Affinity ◽  
Theoretical Study ◽  
Ionization Potentials ◽  
Vertical Electron Affinity

scholarly journals Charge transfer tuning by chemical substitution and uniaxial pressure in the organic complex tetramethoxypyrene–tetracyanoquinodimethane

2015 ◽  
Vol 17 (6) ◽  
pp. 4118-4126 ◽  
Author(s):  
Milan Rudloff ◽  
Kai Ackermann ◽  
Michael Huth ◽  
Harald O. Jeschke ◽  
Milan Tomic ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Electron Affinity ◽  
Uniaxial Pressure ◽  
Organic Complex ◽  
Chemical Substitution

Charge transfer is not enhanced by the larger electron affinity of the acceptor as evident from a comparison of the mixed-stack systems TMP–TCNQ and TMP–F4TCNQ.

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta
Keyword(s):  
Electron Affinity ◽  
Electron Attachment ◽  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Layer Method ◽  
Speed Up ◽  
Attachment Process

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>

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