The selenium oxygen clusters SeOn (n=1–5) and their anions: Structures and electron affinities

Xu, Wei; Bai, Wangjun

doi:10.1016/j.theochem.2008.03.035

Cited by 10 publications

(14 citation statements)

References 48 publications

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“…Earlier experimental works cited in Ref. [2] reported a similar, but not as accurate, geometry for the ground state. The calculated vibrational frequencies are slightly higher than the experimental values [25], and need to be scaled by a factor of about 0.95.…”

Section: Resultsmentioning

confidence: 75%

“…In Ref. [2], the BLYP functional gave the best agreement of the AEA with the experimental value (1.850 eV). Adiabatic ionization potentials are calculated to be 11.7-11.8 eV.…”

Section: Resultsmentioning

confidence: 80%

“…The bond angles show perfect agreement. Xu et al [2] used many different density functionals with a DZP + basis set to calculate the ground state geometry of SeO n =SeO À n . For SeO 2 , B3P86 and B3PW91 results gave the best agreement with experimental values.…”

Section: Resultsmentioning

confidence: 99%

“…The calculated vibrational frequencies are slightly higher than the experimental values [25], and need to be scaled by a factor of about 0.95. Xu et al [2] listed ground state frequencies calculated by seven different functionals. B3LYP gave the best values for the stretch frequencies, whereas B3P86 and B3PW91 worked best for the bending motion.…”

Section: Resultsmentioning

confidence: 99%

“…Experimental [1] and theoretical [2] studies have been reported for the X 1 A 1 ground state of SeO 2 . Recently, Crowther and Brown [3,4] performed laser excitation spectroscopy on the 313 nm band system, believed to be C 1 B 2 X 1 A 1 , with vibrational and rotational studies in the 292-327 nm range.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide

Grein

2009

Chemical Physics

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Section: Resultsmentioning

confidence: 75%

“…In Ref. [2], the BLYP functional gave the best agreement of the AEA with the experimental value (1.850 eV). Adiabatic ionization potentials are calculated to be 11.7-11.8 eV.…”

Section: Resultsmentioning

confidence: 80%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide

Grein

2009

Chemical Physics

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Selenium: Inorganic Chemistry

Midura

2014

Encyclopedia of Inorganic and Bioinorganic Chemistry

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Selenium is the first member of the group 16 elements O, S, Se, Te, and Po that shows some metallic character. The increasing metallic character in the series O, S, Se, Te, Po is reflected also in the lower electronegativity, in the less acid character of the oxides, and in the lower stability of the oxidation number +VI for selenium compared to sulfur. There is a large variety of compounds of SeII, SeIV, and SeVI with the electronegative elements N, O, F, Cl, and Br. Thus, there are several types of compounds containing those elements in one molecule. The review will describe the diverse range of cations, oxo‐ and halo‐compounds that selenium forms and their relative structures as haloselenates, selenates, and oxohaloselenates as well as their analogous compounds containing nitrogen and selenium bonded together. Selenides, where selenium as an anion with −2 oxidation number, are presented very briefly, just to underline their properties and wide applications as photoconductors.

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Electronic effects and ring strain influences on the electron uptake by selenium‐containing bonds

Dumont¹,

Loos²,

Laurent³

et al. 2009

Int J of Quantum Chemistry

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International audienceThe gas-phase electron attachment of thiaselena and diselena derivatives is investigated on model organic systems by ab initio calculations (level of theory MP2/DZP++). Electronic contributions favor the one-electron addition on selenium-containing compounds, with adiabatic electron affinities of 0.03, 0.24, and 0.43 eV, respectively, for dimethyldisulfide, dimethylselenenylsulfide, and dimethyldiselenide. This ensures the possibility of an excess electron binding on [BOND]Se[BOND]S[BOND] and [BOND]Se[BOND]Se[BOND] linkages. The so-formed radical anionic intermediates present a three-electrons two-centers 2c[BOND]3e bond, whose nature is confirmed by Mulliken spin densities and NBO analysis. They are stable towards dissociation, with a low barrier evaluated between about 25–60 kJ/mol. Cyclization strongly enhances dichalcogen propensity to fix an excess electron. Adiabatic electron affinities of a series of 1,2-thiaselena-cycloalkanes and 1,2-diselena-cycloalkanes are positive and range from 0.24 to 1.30 eV. This can be traced back to the release of ring strain energy upon one-electron addition: this geometrical effect is nevertheless less marked than for disulfide analogs. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 201

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The selenium oxygen clusters SeOn (n=1–5) and their anions: Structures and electron affinities

Cited by 10 publications

References 48 publications

Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide

Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide

Selenium: Inorganic Chemistry

Electronic effects and ring strain influences on the electron uptake by selenium‐containing bonds

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