Electronic Properties and Stability of Dititanium<sup>IV</sup> Substituted α‐Keggin Polyoxotungstate with Heteroatom Phosphorus by DFT

Guan, Wei; Yan, Likai; Su, Zhong‐Min; Liu, Shuxia; Zhang, Min; Wang, Xiaohong

doi:10.1002/chin.200513001

Cited by 7 publications

(7 citation statements)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1), in which the introduction of H produces minimal changes in the POM structure and does not affect its electronic configuration. For Keggin POMs, it has been established both experimentally and by DFT calculations [49][50][51][52] that the preferential protonation site is the bridge site. For the sake of simplicity here we have considered only two possible 19 and consider two protonation geometries with the aim of understanding the role of the protonation on the transport of this class of molecules.…”

Section: Effect Of the Protonation Over The Electron Transportmentioning

confidence: 99%

First principle investigation of transport properties of Lindqvist derivatives based molecular junction

Wen

Guan

et al. 2012

Journal of Molecular Graphics and Modelling

Self Cite

View full text Add to dashboard Cite

Section: Effect Of the Protonation Over The Electron Transportmentioning

confidence: 99%

First principle investigation of transport properties of Lindqvist derivatives based molecular junction

Wen

Guan

et al. 2012

Journal of Molecular Graphics and Modelling

Self Cite

View full text Add to dashboard Cite

“…With the rapid development in computing capacity and higher CPU speeds, much progress has been achieved in modeling and investigating the electronic and electromagnetic properties of POM/HPCs using high-level precise quantum calculations. DFT has been widely accepted by chemists and many other researchers, and has become one of our most useful theoretical tools [25][26][27][28][29][30][31][32][33][34][35] .…”

Section: Density Functional Theory (Dft)mentioning

confidence: 99%

Effects of vanadium(V)-substitution on the oxidative properties of α-Keggin-type heteropolyanion clusters—progress in DFT theoretical studies

Wang

et al. 2009

Sci. China Ser. B-Chem.

View full text Add to dashboard Cite

The redox properties of α-Keggin-type heteropolyanion clusters [XM 12 O 40 ] n− (X = Si, P; M = Mo, W) mainly depend on their constituent outer metal-oxygen cages {M 12 O 36 }. They act as "reservoirs", through which the transfer and transition of electrons and protons may occur. At the atomic and molecular level, the redox properties of these clusters can be controlled and also tuned by modifying the metal M in the cages and the central heteroatom X of the clusters. Combined with relevant experimental results, this review summarizes our recent theoretical investigations of the effect of vanadium substitution on the redox properties of Keggin anion clusters. Theoretical modeling and calculation results showed that the oxidative ability of the modified species was increased by partial substitution of the cage M atoms of the Keggin clusters by vanadium atoms which have lower electronegativity. A linear correlation between the catalytic efficiency per vanadium atom and the microstructures of the vanadium(V)-substituted heteropolyanions [PV n Mo 12−n O 40 ] (3+n)− (n = 1-3) was established for the first time. This relationship may be suitable to interpret the catalytic behavior of the title compounds in the hydroxylation of benzene to phenol, and may also be used in understanding other reactions such as the oxidative dehydrogenation of isobutyric acid and the nitration of adamantine. The establishment of this nearly linear structure-property relationship may lay the foundations of understanding the behavior of the title compounds in homogeneous catalytic oxidation reactions, and may direct the design of future catalysts and the choice of other catalytic reactions.polyoxometalates, α-Keggin-type, heteropolyanions, vanadium substitution, oxidative property, density functional theory (DFT)

show abstract

“…The strategies to realize the rigid docking of POM are stated as follows. First, the rigid structure of POM is faithfully maintained throughout the whole simulation process [46]. Second, MULLIKEN charges (Table S1 on the www.springerlink.com) are assigned to each atom in POM to ensure the better electrostatic interaction [46].…”

Section: Preparation Of Pom Modelmentioning

confidence: 99%

“…The terminal oxygens in isomer α-1,2 are most likely to be protonated thereby making isomer α-1,2 more active in the reaction. Isomer α-1,2 manifested the strongest inhibiting activity to the severe acute respiratory syndrome coronavirus 3c like proteinase (SARS-CoV 3CL pro ) [46,48]. Zhang et al claimed that not only does the nominal negative charge of POM appear as a parameter governing the binding process and its consequences, but also the structure, the dimension, molar weight and/or the atomic composition of POM do [32].…”

Section: The Primary Favorable Binding Site Of Pommentioning

confidence: 99%

Molecular simulation study of the binding mechanism of [α-PTi2W10O40]7− for its promising broad-spectrum inhibitory activity to FluV-A neuraminidase

Wang

2010

Chin. Sci. Bull.

Self Cite

View full text Add to dashboard Cite

Polyoxometalate (POM) has promising antiviral activities. It shows broad-spectrum inhibiting ability, high efficiency, and low toxicity. Experimental assays show that titanium containing polyoxotungstates have anti-influenza-virus activity. In this paper, the binding mechanisms of five isomers of di-Ti-substituted polyoxotungstate, [α-1,2-PTi 2 W 10 O 40 ] 7-(α-1,2), [α-1,6-PTi 2 W 10 O 40 ] 7-(α-1,6), [α-1,5-PTi 2 W 10 O 40 ] 7-(α-1,5), [α-1,4-PTi 2 W 10 O 40 ] 7-(α-1,4) and [α-1,11-PTi 2 W 10 O 40 ] 7-(α-1,11), to five subtypes of influenza virus A neuraminidase (FluV-A NA) were investigated in the context of aqueous solution by using molecular docking and molecular dynamics studies. The results show that the isomer α-1,2 is superior to other isomers as a potential inhibitor to neuraminidase. The positively charged arginine residues around the active site of NA could be induced by negatively charged POM to adapt themselves and could form salt bridge interactions and hydrogen bond interactions with POM. The binding free energies of POM/NA complexes range from -5.36 to -8.31 kcal mol -1 . The electrostatic interactions are found to be the driving force during the binding process of POM to NA. The conformational analysis shows that POM tends to bind primarily with N1 and N8 at the edge of the active pocket, which causes the conformational change of the pincers structure comprising residue 347 and loop 150. Whereas, the active pockets of N2, N9 and N4 are found to be more spacious, which allows POM to enter into the active pockets directly and anchor there firmly. This study shows that negatively charged ligand as POM could induce the reorganization of the active site of NA and highlights POM as a promising inhibitor to NA despite the ever increasing mutants of NA.influenza virus A, neuraminidase, polyoxometalate, docking, molecular dynamics Citation:Wang J P, Hu D H, Su Z M. Molecular simulation study of the binding mechanism of [α-PTi 2 W 10 O 40 ] 7-for its promising broad-spectrum inhibitory activity to FluV-A neuraminidase.

show abstract

Electronic Properties and Stability of Dititanium^IV Substituted α‐Keggin Polyoxotungstate with Heteroatom Phosphorus by DFT

Cited by 7 publications

References 1 publication

First principle investigation of transport properties of Lindqvist derivatives based molecular junction

First principle investigation of transport properties of Lindqvist derivatives based molecular junction

Effects of vanadium(V)-substitution on the oxidative properties of α-Keggin-type heteropolyanion clusters—progress in DFT theoretical studies

Molecular simulation study of the binding mechanism of [α-PTi2W10O40]7− for its promising broad-spectrum inhibitory activity to FluV-A neuraminidase

Contact Info

Product

Resources

About

Electronic Properties and Stability of DititaniumIV Substituted α‐Keggin Polyoxotungstate with Heteroatom Phosphorus by DFT

Cited by 7 publications

References 1 publication

First principle investigation of transport properties of Lindqvist derivatives based molecular junction

First principle investigation of transport properties of Lindqvist derivatives based molecular junction

Effects of vanadium(V)-substitution on the oxidative properties of α-Keggin-type heteropolyanion clusters—progress in DFT theoretical studies

Molecular simulation study of the binding mechanism of [α-PTi2W10O40]7− for its promising broad-spectrum inhibitory activity to FluV-A neuraminidase

Contact Info

Product

Resources

About

Electronic Properties and Stability of Dititanium^IV Substituted α‐Keggin Polyoxotungstate with Heteroatom Phosphorus by DFT