2004
DOI: 10.1021/jp049510w
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Carbon 1s Photoelectron Spectroscopy of Halomethanes. Effects of Electronegativity, Hardness, Charge Distribution, and Relaxation

Abstract: Carbon 1s ionization energies have been measured for 12 halomethanes. These together with earlier measurements provide 27 compounds for investigating the relationship between core-ionization energies and the electronegativity and hardness of the halogens. The ionization energies correlate nearly linearly with the sum of the electronegativities of the halogens attached to the central carbon. Both electronegativity and hardness play important roles in determining the ionization energy, and it is found that the l… Show more

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Cited by 24 publications
(32 citation statements)
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References 36 publications
(68 reference statements)
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“…By putting the experimental carbon 1s ionization energies E 1,C [3] of the halomethanes and their corresponding SDEA, SDEI, and Sa X values (from Table 2) into Equation (13), the regression analysis was carried out and correlation expressions shown in Equation (14) were obtained. …”
Section: Resultsmentioning
confidence: 99%
See 2 more Smart Citations
“…By putting the experimental carbon 1s ionization energies E 1,C [3] of the halomethanes and their corresponding SDEA, SDEI, and Sa X values (from Table 2) into Equation (13), the regression analysis was carried out and correlation expressions shown in Equation (14) were obtained. …”
Section: Resultsmentioning
confidence: 99%
“…To approach the evaluation of DS i , we select halomethanes (including methane and halomethane) as model compounds. The selection of halomethanes is based on the following advantages: 1) their molecular structure is relatively simple; 2) the carbonhalogen (CÀHal) and carbon-hydrogen (CÀH) bonds are all single s bonds, and no conjugated effect exists in the molecule; 3) the influence of steric effect on the core ionization energy can be ignored; 4) many C 1s core ionization energies of halomethanes have been measured accurately, [3] which is convenient for the verification of the rationality of the proposed model.…”
Section: Slater-like Modelmentioning
confidence: 99%
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“…Recently, Haiduke et al [1] developed Siegbahns model into a function of mean dipole-moment derivatives of the nu-cleus being ionized and other nuclei in the molecule, and used this method to correlate with the carbon core electron ionization energies of some simple molecules (mainly the compounds bearing one carbon atom) and, got an error of 0.31 eV. In the study on the C 1s ionization energies, Thomas et al [7] considered that the ionization energies are affected by the electronegativity, hardness and, charge distribution together with the relaxation, and also that the relaxation contributions increase with the size and polarizability of the halogens. Moreover, Thomas et al [7] employed a multivariate second-order polynomial to relate the C 1s ionization energies of halomethanes, and obtained a good correlation expression, using which the calculating precision is within the experimental uncertainties of 0.1 eV.…”
Section: Introductionmentioning
confidence: 99%
“…In the study on the C 1s ionization energies, Thomas et al [7] considered that the ionization energies are affected by the electronegativity, hardness and, charge distribution together with the relaxation, and also that the relaxation contributions increase with the size and polarizability of the halogens. Moreover, Thomas et al [7] employed a multivariate second-order polynomial to relate the C 1s ionization energies of halomethanes, and obtained a good correlation expression, using which the calculating precision is within the experimental uncertainties of 0.1 eV.…”
Section: Introductionmentioning
confidence: 99%