The experimental values of atomic electron affinities. Their selection and periodic behavior

1975 ◽  
Vol 52 (8) ◽  
pp. 486 ◽  
Author(s):  
E. C. M. Chen ◽  
W. E. Wentworth
Keyword(s):  
Atomic Electron ◽  
Electron Affinities ◽  
Periodic Behavior ◽  
Experimental Values

Tests of second-generation and third-generation density functionals for electron affinities of the alkylthio radicals

2014 ◽  
Vol 13 (04) ◽  
pp. 1450030 ◽  
Author(s):  
Aifang Gao ◽  
Aiguo Li
Keyword(s):  
Dft Method ◽  
Absolute Error ◽  
Molecular Structures ◽  
Basis Set ◽  
Density Functionals ◽  
Electron Affinities ◽  
Generalized Gradient ◽  
Experimental Values ◽  
P Type ◽  
Good Agreement

The molecular structures and electron affinities of the R – S / R – S -( R = CH 3, C 2 H 5, n- C 3 H 7, n- C 4 H 9, n- C 5 H 11, i- C 3 H 7, i- C 4 H 9, t- C 4 H 9) species have been studied using 17 pure and hybrid density functionals (five generalized gradient approximation (GGA) methods, six hybrid GGAs, one meta GGA method and five hybrid meta GGAs). The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted by DZP++. The geometries are fully optimized with each DFT method and discussed. Harmonic vibrational frequencies are found to be within 3.5% of available experimental values for most functionals. Three different types of the neutral-anion energy separations have been presented. The theoretical electron affinities of alkylthio radicals are in good agreement with the experiment data. The M06 method is very good for the adiabatic electron affinity calculations, and the average absolute error is 0.0439 eV. The HCTH method performs better for EA prediction. The M06-HF, mPWPW91, VSXC and B98 are also reasonable. The most reliable adiabatic electron affinities are predicted to be 1.864 eV ( CH 3 S ), 1.946 eV ( C 2 H 5 S ), 1.959 eV (n- C 3 H 7 S ), 1.970 eV (n- C 4 H 9 S ), 1.982 eV (n- C 5 H 11 S ), 2.053 eV (i- C 3 H 7 S ), 1.991 eV (i- C 4 H 9 S ) and 2.100 eV (t- C 4 H 9 S ) at the M06/DZP++ level of theory, respectively.

Calculation of Ionization Potential and Electron Affinity of the Optoelectronic Material Iridium (III) Metal Complexes Containing the 2-phenyl Pyridine-Type Ligands

2013 ◽  
Vol 738 ◽  
pp. 52-55
Author(s):  
Hong Ying Xia ◽  
Guo Hua Ge ◽  
Feng Zhao
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Metal Complexes ◽  
Ionization Potential ◽  
Transition Metal Complexes ◽  
Electron Affinity ◽  
Density Functional ◽  
Electron Affinities ◽  
Functional Theory ◽  
Experimental Values

Solid state ionization potential and electron affinity of iridium (III) metal complexes containing the 2-phenyl pyridine-type ligands was calculated using density functional theory (DFT). It is shown that the calculated results are in well agreement with the experimental values. With this approach, it is convince to obtain solid state ionization potentials and electron affinities of a range of neutral transition metal complexes.

Correlation of kinetic data of 1,3-dipolar cycloadditions of C-benzoyl-N-phenylnitrones with the homo energies of furan derivatives

1981 ◽  
Vol 46 (6) ◽  
pp. 1504-1512 ◽  
Author(s):  
Lubor Fišera ◽  
Anton Gáplovský ◽  
Hans-Joachim Timpe ◽  
Jaroslav Kováč
Keyword(s):  
Charge Transfer ◽  
Rate Constants ◽  
Kinetic Data ◽  
Empirical Equation ◽  
Dipolar Cycloaddition ◽  
Charge Transfer Complexes ◽  
Electron Affinities ◽  
Furan Derivatives ◽  
Dipolar Cycloadditions ◽  
Experimental Values

Application of PMO treatment to 1,3-dipolar cycloaddition of C-benzoyl-N-phenylnitrone with furan derivatives is described. Ionization potentials of 2-R-substituted furan derivatives (R = H, CH3, C2H5, CH2OH, CH2OCOCH3, C6H5, CHO) and 2,5-dimethylfurane representing experimental values of the HOMO energies have been determined from energies of the respective charge-transfer complexes with TCNE. Good correlation between IP and k2 rate constants indicates that the reaction is controlled by the LUMO(nitrone)/HOMO(furan deriv.) interaction. Electron affinities of the furan derivatives were determined from IP and energies of π-π* transitions using empirical equation ΔE(π-π*) = IP-EA-450.58 kJ mol-1.

Study on structures and electronic properties of neutral and anionic TiSin(0,-1)(n = 1–8) clusters using G4 theory

2014 ◽  
Vol 13 (05) ◽  
pp. 1450038 ◽  
Author(s):  
Jun Lu ◽  
Jucai Yang ◽  
Zhifei Xing ◽  
Hongmei Ning
Keyword(s):  
Experimental Data ◽  
Ground State ◽  
Electronic Structures ◽  
Electron Affinities ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Relative Stabilities ◽  
Dissociation Energies ◽  
Ground State Structures ◽  
Experimental Values

The geometries, electronic structures and energies of small TiSi n species (n = 1–8) and their anions were systematically investigated by G4 theory. The ground-state structures of these clusters are presented herein. For neutral TiSi n (n = 1–8), the spin multiplicities of the ground-state structures are singlet, with the exception of n = 2, which exists in a triplet state. For anionic TiSi n-, the spin multiplicities of the ground-state structures are doublet, with the exception of n = 2, which is quartet. The adiabatic electron affinities for TiSi n are estimated to be 1.31 eV ( TiSi ), 1.46 eV ( TiSi 2), 1.53 eV ( TiSi 3), 1.71 eV ( TiSi 4), 2.06 eV ( TiSi 5), 2.16 eV ( TiSi 6), 2.20 eV ( TiSi 7) and 2.39 eV ( TiSi 8). In comparison with the available experimental data, the calculated adiabatic electron affinities differ from experimental values by an average absolute deviation of only 0.03 eV. Additionally, the dissociation energies of Ti atoms from TiSi n, and Si atoms from TiSi n and Si n clusters are estimated to examine relative stabilities.

Atomic Electron Affinities

1976 ◽  
Vol 23 (2) ◽  
pp. 934-935 ◽  
Author(s):  
W. C. Lineberger
Keyword(s):  
Atomic Electron ◽  
Electron Affinities

scholarly journals A Thermochemical Computational Study on Hydroxyquinolines and their Azulene Analogues

2018 ◽  
Author(s):  
Moyassar Meshhal ◽  
Safinaz El-Demerdash ◽  
Ahmed El-Nahas
Keyword(s):  
Gas Phase ◽  
Computational Study ◽  
Enthalpies Of Formation ◽  
Mean Absolute Deviation ◽  
Electron Affinities ◽  
Absolute Deviation ◽  
The Mean ◽  
Experimental Values ◽  
Theory And Experiment ◽  
Good Agreement

Ab initio CBS-QB3 method has been used to determine gas-phase enthalpies of formation for 34 compounds including a number of hydroxyquinoline isomers, the corresponding azulene analogues and their parent systems. The mean absolute deviation of 4.43 kJ/mol reveals good agreement between our results and the available experimental data. Relative thermodynamic stabilities of hydroxyquinoline isomers and related analogues were discussed and several isomerization reactions enthalpies were derived. The same level of theory has also been utilized to calculate adiabatic ionization energies and electron affinities for the molecules with known experimental values and the agreement between theory and experiment was found to be within 8 kJ/mol.

The acidity of polyhalogenated silanes and silyl radicals

1992 ◽  
Vol 70 (8) ◽  
pp. 2234-2240 ◽  
Author(s):  
C. F. Rodriquez ◽  
A. C. Hopkinson
Keyword(s):  
Gas Phase ◽  
Molecular Orbital ◽  
Electron Affinity ◽  
Substituent Effects ◽  
Linear Interpolation ◽  
Molecular Orbital Calculations ◽  
Electron Affinities ◽  
Silyl Radicals ◽  
Experimental Values ◽  
Cl Atom

The results of abinitio molecular orbital calculations at the MP4SDTQ/6-31++G(d,p)//HF/6-31++G(d,p) level have been used to calculate acidities of fluoro- and chloro-substituted silanes and silyl radicals. The radicals are more acidic than the silanes and substituent effects are also slightly larger in the radicals. For the gas phase deprotonation of fluorosilanes at 298 K, ΔHr (kcal/mol) values are SiH4, 378.5; SiH3F, 374.5; SiH2F, 366.7, and SiHF3, 351.0, i.e., interaction between fluorine atoms leads to increased enhancement of acidity. For chlorosilanes substituent effects are larger but strictly additive (13 kcal/mol for each Cl atom) with ΔHr values SiH3Cl, 365.4; SiH2Cl2 352.5, and SiHCl3 339.4. The electron affinities of silyl radicals calculated using isogyric reactions at the MP4SDTQ/6-31++G(d,p) level are too low by ~0.3 eV, but at the MP4SDTQ/6-311++G(2df,p) level the calculated electron affinity of SiH3 is 1.39 eV, compared with an experimental value of 1.44 ± 0.03 eV. This higher level of theory gives calculated electron affinities of 1.53 eV for SiH2F and 1.92 eV for SiH2Cl. Heats of formation obtained by using isogyric reactions to calculate atomization energies at the MP4SDTQ/6-311++G(2df,p) level are within 3 kcal/mol of experimental values except for SiH2F (where the "experimental" value was obtained from linear interpolation between SiH3 and SiF3). [Formula: see text] (kcal/mol) calculated for the anions are SiH3−, 14.4; SiH2F−, −78.0; and SiH2Cl−, −37.6.

A Thermochemical Computational Study on Hydroxyquinolines and their Azulene Analogues

2018 ◽  
Author(s):  
Moyassar Meshhal ◽  
Safinaz El-Demerdash ◽  
Ahmed El-Nahas
Keyword(s):  
Gas Phase ◽  
Computational Study ◽  
Enthalpies Of Formation ◽  
Mean Absolute Deviation ◽  
Electron Affinities ◽  
Absolute Deviation ◽  
The Mean ◽  
Experimental Values ◽  
Theory And Experiment ◽  
Good Agreement

Ab initio CBS-QB3 method has been used to determine gas-phase enthalpies of formation for 34 compounds including a number of hydroxyquinoline isomers, the corresponding azulene analogues and their parent systems. The mean absolute deviation of 4.43 kJ/mol reveals good agreement between our results and the available experimental data. Relative thermodynamic stabilities of hydroxyquinoline isomers and related analogues were discussed and several isomerization reactions enthalpies were derived. The same level of theory has also been utilized to calculate adiabatic ionization energies and electron affinities for the molecules with known experimental values and the agreement between theory and experiment was found to be within 8 kJ/mol.

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