Paper Search Console

Home Search Page About Contact

Journal Title

Title of Journal: Sci China Chem

Search In Journal Title:

Abbravation: Science China Chemistry

Search In Journal Abbravation:

Publisher

SP Science China Press

Search In Publisher:

DOI

10.1002/jemt.22265

Search In DOI:

ISSN

1862-2771

Search In ISSN:
Search In Title Of Papers:

Vertical ionization energies of halogen anions in

Authors: XueMin Cheng Quan Zhu XingJian Wang YunKui Li XiangYuan Li
Publish Date: 2010/06/27
Volume: 53, Issue: 6, Pages: 1316-1321
PDF Link

Abstract

Based on the constrained equilibrium state theory the nonequilibrium solvation energy is derived in the framework of the continuum model The formula for spectral shift and vertical ionization energy are deduced for a single sphere cavity with the point charge assumption The new model is adopted to investigate the vertical ionization for halogen atomic and molecular anions X− X = Cl Br I Cl2 Br2 I2 in aqueous solution According to the calculation using the CCSDt/augccpVQZ method in vacuum our final estimated vertical ionization energies in solution are very close to the experimental observations while the traditional nonequilibrium solvation theory overestimates these vertical ionization energies

Keywords:

References

.
Search In Abstract Of Papers:
Other Papers In This Journal:
  1. Comparison of some multireference electronic structure methods in illustrative applications
  2. Direct electroreduction of solid cuprous chloride to copper powder in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid
  3. Synthesis and antitumor activities of a new series of 4,5-dihydro-1 H -thiochromeno[4,3- d ]pyrimidine derivatives
  4. Advanced experimental methods toward understanding biophysicochemical interactions of interfacial biomolecules by using sum frequency generation vibrational spectroscopy
  5. Preface
  6. Cation and anion substitution effects on the ultrafast dynamics of interionic interaction in imidazolium based ionic liquids
  7. Cation and anion substitution effects on the ultrafast dynamics of interionic interaction in imidazolium based ionic liquids
  8. Development of small-molecule materials for high-performance organic solar cells
  9. Cyanide-bridged single molecule magnet based on a manganese(III) complex with TTF-fused Schiff base ligand
  10. A Ga 2 O·11Al 2 O 3 nanonet prepared by interfacial reaction growth approach and its application in fabricating GaN nanowires
  11. Redox-responsive carbometalated ruthenium and osmium complexes
  12. Effect of surface area and heteroatom of porous carbon materials on electrochemical capacitance in aqueous and organic electrolytes
  13. Multi-component hydrogen-bonding salts formed between imidazole and aromatic acids: Synthons cooperation and crystal structures
  14. Molecular behavior of the aptamer HJ24 self-assembled on highly oriented pyrolytic graphite (HOPG)
  15. Spontaneous wrinkling of layer-by-layer assembled polyelectrolyte films for humidity-responsive superhydrophobicity
  16. High viscosity of ionic liquids causes rate retardation of Diels-Alder reactions
  17. Dipolar and electronic effects on charge transport through single transition metal complexes
  18. Luminescent metal-organic frameworks for nitro explosives detection
  19. Alkylation mechanism of benzene with 1-dodecene catalyzed by Et 3 NHCl-AlCl 3
  20. Study on the α-cyclodextrin/poly(ethylene glycol) self-assembly supramolecular nanoparticles for drug delivery
  21. Enhancing the response of CALUX and CAFLUX cell bioassays for quantitative detection of dioxin-like compounds
  22. Ni supported on activated carbon as catalyst for flue gas desulfurization
  23. Synthesis of multifunctional ABC stars with a reduction-labile arm by consecutive ROP, RAFT and ATRP processes
  24. Theoretical study of low-lying excited states of molecular aggregates. I. Development of linear-scaling TD-DFT
  25. Comparative pharmacophore modeling of human adenosine receptor A1 and A3 antagonists
  26. Copolymer of lactide and ε-caprolactone catalyzed by bimetallic Schiff base aluminum complexes
  27. Electrochemical construction of porous gold nanostructures on DVD substrate and its application as nonenzymatic hydrogen peroxide sensor
  28. Synthesis and biological evaluation of 8-substituted and deglucuronidated scutellarin and baicalin analogues as antioxidant responsive element activators
  29. Supported noble metal nanoparticles as photo/sono-catalysts for synthesis of chemicals and degradation of pollutants
  30. Rare-earth metal amido complexes supported by bridged bis(β-diketiminato) ligand as efficient catalysts for hydrophosphonylation of aldehydes and ketones
  31. Superresolution imaging of telomeres with continuous wave stimulated emission depletion (STED) microscope
  32. Solution-phase synthesis of inorganic nanostructures by chemical transformation from reactive templates
  33. Static field induced magnetic relaxations in dinuclear lanthanide compounds of [phen 2 Ln 2 (HCOO) 4 (HCOO) 2−2 x (NO 3 ) 2 x ] (1, Ln = Gd and x = 0.52; 2, Ln = Er and x = 0.90; phen = 1,10-phenanthroline)
  34. The interaction between furosemide-palladium (II) chelate and basic triphenylmethane dyes by resonance Rayleigh scattering spectra and resonance non-linear scattering spectra and their analytical applications
  35. Uranyl oxamate hydrates: hydrothermal synthesis, crystal structure, photophysical properties, and selective crystallization
  36. Effect of glutathione on in vivo biodistribution and clearance of surface-modified small Pd nanosheets
  37. Synergistic effect of TiO 2 hierarchical submicrospheres for high performance dye-sensitized solar cells
  38. Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations
Search Result: