Shuwei Tang

Ionothermal synthesis of a new open-framework zinc phosphite NIS-3 with low framework density

The first ionothermal case of open-framework metal phosphite, Zn3(HPO3)4·2C6H11N2, denoted NIS-3, was prepared using 1-ethyl-3-methyl imidazolium bromide as solvent and template.

Electronic structures and nonlinear optical properties of highly deformed halofullerenes C3v C60F18 and D3d C60Cl30

Electronic structures and nonlinear optical properties of two highly deformed halofullerenes C3v C60F18 and D3d C60Cl30 have been systematically studied by means of density functional theory. The large energy gaps (3.62 and 2.61 eV) between the highest occupied and lowest unoccupied molecular orbitals (HOMOs and LUMOs) and the strong aromatic character (with nucleus‐independent chemical shifts varying from −15.08 to −23.71 ppm) of C60F18 and C60Cl30 indicate their high stabilities. Further investigations of electronic property show that C60F18 and C60Cl30 could be excellent electron acceptors for potential photonic/photovoltaic applications in consequence of their large vertical electron affinities. The density of states and frontier molecular orbitals are also calculated, which present that HOMOs and LUMOs are mainly distributed in the tortoise shell subunit of C60F18 and the aromatic [18] trannulene ring of C60Cl30, and the influence from halogen atoms is secondary. In addition, the static linear polarizability

Mechanistic and Kinetic Study of CF3CH=CH2 + OH Reaction

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Thermochemical stabilities, electronic structures, and optical properties of C56X10 (X = H, F, and Cl) fullerene compounds

and second‐order hyperpolarizability

Helical channels, low framework density and structure-directing effect: a novel non-centrosymmetric zinc phosphate NIS-4 prepared by ionothermal reaction

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Understanding the electrochemical properties of A2MSiO4 (A = Li and Na; M = Fe, Mn, Co and Ni) and the Na doping effect on Li2MSiO4 from first-principles calculations

of C60F18 and C60Cl30 are calculated using finite‐field approach. The values of

Structural stability and electronic property of C68X4 (X = H, F, and Cl) fullerene compounds

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Theoretical design and simulation of supramolecular polymer unit based on multiple hydrogen bonds.

and

The mechanistic study of the hydroxyl radical reaction with trans-2-chlorovinyldichloroarsine

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Searching for stable hept‐C62X2 (X = F, Cl, and Br): Structures and stabilities of heptagon‐containing C62 halogenated derivatives

for C60F18 and C60Cl30 molecules are significantly larger than those of C60 because of their lower symmetric structures and high delocalization of π electrons.