Paper Search Console

Home Search Page About Contact

Journal Title

Title of Journal: J Mol Model

Search In Journal Title:

Abbravation: Journal of Molecular Modeling

Search In Journal Abbravation:

Publisher

Springer Berlin Heidelberg

Search In Publisher:

DOI

10.1002/star.19780300210

Search In DOI:

ISSN

0948-5023

Search In ISSN:
Search In Title Of Papers:

Mechanism of extractive/oxidative desulfurization

Authors: Hanlu Wang Mingsheng Xu Rujin Zhou
Publish Date: 2017/02/04
Volume: 23, Issue: 2, Pages: 54-
PDF Link

Abstract

The dual role of the ionic liquid 1butyl3methylimidazolium trifluoroacetic acid C4mimTFA as an extractant for thiophene TH and a catalyst for the oxidation of TH was explored at the molecular level by performing density functional theory DFT calculations The calculated interaction energies demonstrated why C4mimTFA is a better extractant for thiophene sulfone THO2 than for TH Two pathways were proposed for the oxidation of TH to THO2 with C4mimTFA acting as a catalyst In the dominant pathway a peracid is formed which then oxidizes TH to the sulfoxide and sulfones The presence of C4mimTFA was found to greatly reduce the barrier to the oxidative desulfurization ODS of TH using H2O2 as an oxidantThis work was financially supported by the National Natural Science Foundation of China 21403038 the Guangdong Provincial Natural Science Foundation 2015A030313892 the Training Program for Outstanding Young Teachers in Colleges and Universities in Guangdong Province YQ2015116 and the Students Innovation and Entrepreneurship Training Program in Guangdong University of Petrochemical Technology 201511656006

Keywords:

References

.
Search In Abstract Of Papers:
Other Papers In This Journal:
  1. The X∙∙∙Au interactions in the CF 3 X (X = Cl, Br) ∙∙∙Au n ( n = 2, 3, and 4) complexes
  2. Structures and energies of the radicals and anions generated from chlorpyrifos
  3. Quantitative structure-activity relationship by CoMFA for cyclic urea and nonpeptide-cyclic cyanoguanidine derivatives on wild type and mutant HIV-1 protease
  4. The charge mobilities in fused ring Oligothiophenes and their derivatives: influence of molecular structures
  5. Computational design of a lipase for catalysis of the Diels-Alder reaction
  6. Evolutionary trace analysis of ionotropic glutamate receptor sequences and modeling the interactions of agonists with different NMDA receptor subunits
  7. Computational quest for spherical C 12 B 68 fullerenes with “ magic ” π-electrons and quasi-planar tetra-coordinated carbon
  8. The interaction strengths and spectroscopy parameters of the C 2 H 2 ∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculations
  9. Structure and properties of alizarin complex formed with alkali metal hydroxides in methanol solution
  10. Relationships between aqueous acidities and computed surface-electrostatic potentials and local ionization energies of substituted phenols and benzoic acids
  11. The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolites
  12. Homology modeling, substrate docking, and molecular simulation studies of mycobacteriophage Che12 lysin A
  13. Cellular interaction through LewisX cluster: theoretical studies
  14. DFT tests for group 8 transition metal carbonyl complexes
  15. Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment
  16. Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clusters
  17. Structural and functional characterization of AtPTR3, a stress-induced peptide transporter of Arabidopsis
  18. Optical chemosensors for Cu(II) ion based on BODIPY derivatives: an experimental and theoretical study
  19. The interaction of CCl 4 with Ng (Ng = He, Ne, Ar), O 2 , D 2 O and ND 3 : rovibrational energies, spectroscopic constants and theoretical calculations
  20. Novel insights into the structural requirements for the design of selective and specific aldose reductase inhibitors
  21. Atomistic simulations of materials for optical chemical sensors: DFT-D calculations of molecular interactions between gas-phase analyte molecules and simple substrate models
  22. A theoretical investigation of the energetics and spectroscopic properties of the gas-phase linear proton-bound cation–molecule complexes, XCH + –N 2 (X = O, S)
  23. Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations
  24. Evaluation of active designs of cephalosporin C acylase by molecular dynamics simulation and molecular docking
  25. Comparison of the structural characteristics of Cu 2+ -bound and unbound α-syn12 peptide obtained in simulations using different force fields
  26. Improving the hydrogen storage properties of metal-organic framework by functionalization
  27. Mixtures of amino-acid based ionic liquids and water
  28. SWIFT MODELLER : A JAVA based GUI for molecular modeling
  29. Theoretical studies of the interaction between enflurane and water
  30. CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions
  31. Insights from comprehensive multiple receptor docking to HDAC8
  32. Molecular docking and molecular dynamics studies reveal structural basis of inhibition and selectivity of inhibitors EGCG and OSU-03012 toward glucose regulated protein-78 (GRP78) overexpressed in glioblastoma
  33. Computational investigation of stoichiometric effects, binding site heterogeneities, and selectivities of molecularly imprinted polymers
  34. Mechanism of OH-initiated atmospheric oxidation of E/Z-CF 3 CF = CFCF 3 : a quantum mechanical study
  35. Periodic density functional theory study of the high-pressure behavior of crystalline l -serine- l -ascorbic acid
  36. A model for the shuttle motions of puerarin and daidzin inside the cavity of β-cyclodextrin in aqueous acetic acid: insights from molecular dynamics simulations
  37. Mechanistic aspects of superacid mediated condensation of polyphenols with ketones. Implications for polymer synthesis
  38. Symmetric nested complexes of fullerenes
  39. A density functional study towards substituent effects on anion sensing with urea receptors
  40. An Insilico approach to High Altitude Pulmonary Edema - Molecular modeling of human β 2 adrenergic receptor and its interaction with Salmeterol & Nifedipine
  41. A comparative study of semi-squaraine and squaraine dyes using computational techniques: tuning the charge transfer/biradicaloid character by substitution
  42. The reaction mechanisms and kinetics of CF 3 CHFOCH 3 and CHF 2 CHFOCF 3 with atomic chlorine: a computational study
  43. Theoretical study of CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd and Ag)
  44. In silico investigations of possible routes of assembly of ORF 3a from SARS-CoV
  45. Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume
  46. Substitution, cooperative, and solvent effects on π pnicogen bonds in the FH 2 P and FH 2 As complexes
  47. Molecular crystals: the crystal field effect on molecular electronic structure
  48. Binuclear rhenium carbonyl nitrosyls related to dicobalt octacarbonyl and their decarbonylation products
  49. Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study
  50. Structure-based characterization of the binding of peptide to the human endophilin-1 Src homology 3 domain using position-dependent noncovalent potential analysis
  51. Modeling of adsorption in nanopores
  52. A density functional theory study of hydrocarbon combustion and synthesis on Ni surfaces
  53. Catalytic mechanisms of Au 11 and Au 11-n Pt n ( n =1–2) clusters: a DFT investigation on the oxidation of CO by O 2
  54. Molecular modeling studies of poly lactic acid initiation mechanisms
  55. Dynamics of DNA polymerase I (Klenow fragment) under external force
  56. Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors
  57. Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues
  58. A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations
  59. A DFT investigation of conformational geometries and interconversion equilibria of phenylthiosemicarbazone and its complexation with zinc
  60. Molecular modeling of the GABA C receptor ligand-binding domain
  61. Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation
  62. A QM-MD simulation approach to the analysis of FRET processes in (bio)molecular systems. A case study: complexes of E. coli purine nucleoside phosphorylase and its mutants with formycin A
  63. New pockets in dengue virus 2 surface identified by molecular dynamics simulation
  64. Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation
  65. Regression formulae for ab initio and density functional calculated chemical shifts
  66. Structural insights into human GPCR protein OA1: a computational perspective
  67. Performance of four different force fields for simulations of dipeptide conformations: GlyGly, GlyGly − , GlyGly · Cl − , GlyGly · Na + and GlyGly · (H 2 O) 2
  68. Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures
Search Result: