Theoretical studies on characterization of heterofullerene C58B2 isomers by X-ray spectroscopy

Jiayuan Qi; Huanhuan Zhu; Mei Zheng; Xiaoying Hu

doi:10.1039/c6ra20768e

Theoretical studies on characterization of heterofullerene C58B2 isomers by X-ray spectroscopy

RSC Advances ◽

10.1039/c6ra20768e ◽

2016 ◽

Vol 6 (99) ◽

pp. 96752-96761 ◽

Cited By ~ 7

Author(s):

Jiayuan Qi ◽

Huanhuan Zhu ◽

Mei Zheng ◽

Xiaoying Hu

Keyword(s):

First Principles ◽

Theoretical Studies ◽

Geometrical Structures ◽

X Ray

The electronic/geometrical structures and X-ray spectra from first-principles simulations of two hetero-fullerenes 1,4-/1,16-C58B2 and the counterpart Ih-C60 have been explored.

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X-ray Crystallographic and First-Principles Theoretical Studies of K2[TcOCl5] and UV/Vis Investigation of the [TcOCl5]2-and [TcOCl4]-Ions

European Journal of Inorganic Chemistry ◽

10.1002/ejic.201201346 ◽

2013 ◽

Vol 2013 (7) ◽

pp. 1097-1104 ◽

Cited By ~ 2

Author(s):

Erik V. Johnstone ◽

Philippe F. Weck ◽

Frederic Poineau ◽

Eunja Kim ◽

Paul M. Forster ◽

...

Keyword(s):

First Principles ◽

Theoretical Studies ◽

X Ray

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First-principles studies on the structural and spectral properties of C72 isomers and the chlorinated derivative C72Cl4

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00149a ◽

2016 ◽

Vol 18 (11) ◽

pp. 8049-8058 ◽

Cited By ~ 9

Author(s):

Jiayuan Qi ◽

Xiaoying Hu ◽

Huanhuan Zhu ◽

Mei Zheng

Keyword(s):

First Principles ◽

Spectral Properties ◽

Geometrical Structures ◽

X Ray

The electronic/geometrical structures, X-ray and UV-vis spectra from first-principles simulations of the elusive C2v-, D6d-C72 and C2-C72Cl4 have been explored.

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Synthesis and characterization of new Mn(II) and Cd(II) Schiff base complexes containing homopiperazine moiety: Spectral, X-ray crystal structural and theoretical studies

Inorganica Chimica Acta ◽

10.1016/j.ica.2015.10.027 ◽

2016 ◽

Vol 440 ◽

pp. 139-147 ◽

Cited By ~ 25

Author(s):

Hassan Keypour ◽

Amir Shooshtari ◽

Majid Rezaeivala ◽

Mehdi Bayat ◽

Hadi Amiri Rudbari

Keyword(s):

Schiff Base ◽

Schiff Base Complexes ◽

Synthesis And Characterization ◽

Theoretical Studies ◽

X Ray ◽

Crystal Structural

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X-ray Crystal Structures of α-KrF2, [KrF][MF6] (M = As, Sb, Bi), [Kr2F3][SbF6]·KrF2, [Kr2F3]2[SbF6]2·KrF2, and [Kr2F3][AsF6]·[KrF][AsF6]; Synthesis and Characterization of [Kr2F3][PF6]·nKrF2; and Theoretical Studies of KrF2, KrF+, Kr2F3+, and the [KrF][MF6] (M = P, As, Sb, Bi) Ion Pairs†

Inorganic Chemistry ◽

10.1021/ic001167w ◽

2001 ◽

Vol 40 (13) ◽

pp. 3002-3017 ◽

Cited By ~ 44

Author(s):

John F. Lehmann ◽

David A. Dixon ◽

Gary J. Schrobilgen

Keyword(s):

Crystal Structures ◽

Ion Pairs ◽

Synthesis And Characterization ◽

Theoretical Studies ◽

X Ray

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Characterization of Polysulfide Radicals Present in an Ether-Based Electrolyte of a Lithium-Sulfur Battery During Initial Discharge Using In Situ X-Ray Absorption Spectroscopy Experiments and First-Principles Calculations

Advanced Energy Materials ◽

10.1002/aenm.201500285 ◽

2015 ◽

Vol 5 (16) ◽

pp. 1500285 ◽

Cited By ~ 70

Author(s):

Kevin H. Wujcik ◽

Tod A. Pascal ◽

C. D. Pemmaraju ◽

Didier Devaux ◽

Wayne C. Stolte ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

Initial Discharge ◽

Sulfur Battery ◽

X Ray Absorption ◽

Lithium Sulfur

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ChemInform Abstract: X-Ray Crystallographic and First-Principles Theoretical Studies of K2[TcOCl5] and UV/Vis Investigation of the [TcOCl5]2-and [TcOCl4]-Ions.

ChemInform ◽

10.1002/chin.201347014 ◽

2013 ◽

Vol 44 (47) ◽

pp. no-no

Author(s):

Erik V. Johnstone ◽

Philippe F. Weck ◽

Frederic Poineau ◽

Eunja Kim ◽

Paul M. Forster ◽

...

Keyword(s):

First Principles ◽

Theoretical Studies ◽

X Ray

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Characterization of pentavalent and hexavalent americium in nitric acid using X-ray absorption fine structure spectroscopy and first-principles modeling

Journal of Nuclear Energy Science & Power Generation Technology ◽

10.4172/2325-9809-c1-004 ◽

2017 ◽

Vol 06 (04) ◽

Author(s):

Catherine L Riddle

Keyword(s):

Fine Structure ◽

Nitric Acid ◽

First Principles ◽

X Ray ◽

Absorption Fine ◽

X Ray Absorption

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Synthesis and characterization of two new N4O2 macroacyclic Schiff-base ligands containing piperazine moiety and mononuclear Co(III) and Cu(II) complexes, spectral, X-ray crystal structural, theoretical studies, cytotoxic and antibacterial properties

Polyhedron ◽

10.1016/j.poly.2017.03.035 ◽

2017 ◽

Vol 129 ◽

pp. 189-198 ◽

Cited By ~ 17

Author(s):

Hassan Keypour ◽

Masoumeh Mahmoudabadi ◽

Amir Shooshtari ◽

Mehdi Bayat ◽

Mitra Ghassemzadeh ◽

...

Keyword(s):

Schiff Base ◽

Antibacterial Properties ◽

Synthesis And Characterization ◽

Theoretical Studies ◽

Schiff Base Ligands ◽

X Ray ◽

Crystal Structural

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Synthesis and characterization of robust three-dimensional chiral metal sulfates

RSC Advances ◽

10.1039/c4ra09471a ◽

2014 ◽

Vol 4 (92) ◽

pp. 50435-50442 ◽

Cited By ~ 7

Author(s):

J. N. Behera ◽

Joydeep Bhattacharjee ◽

Satoshi Horike ◽

Subba R. Marri ◽

Prem P. Dahiya

Keyword(s):

Thermal Decomposition ◽

High Temperature ◽

First Principles ◽

Three Dimensional ◽

Ammonium Ion ◽

Synthesis And Characterization ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray

Chiral three-dimensional Mg(ii) and Mn(ii) sulfates have been synthesized, well characterized and studied from first-principles calculations. High temperature X-ray diffraction, thermogravimetric analysis and DFT calculations reveal that the structures of both the compounds remain intact even after the thermal decomposition of the ammonium ion.

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Synthesis and characterization of nitrides of iridium and palladium

Journal of Materials Research ◽

10.1557/jmr.2008.0027 ◽

2008 ◽

Vol 23 (1) ◽

pp. 1-5 ◽

Cited By ~ 113

Author(s):

Jonathan C. Crowhurst ◽

Alexander F. Goncharov ◽

B. Sadigh ◽

J.M. Zaug ◽

D. Aberg ◽

...

Keyword(s):

First Principles ◽

Diamond Anvil Cell ◽

Theoretical Calculations ◽

X Ray ◽

In Situ Techniques ◽

Diamond Anvil ◽

Experimental Findings ◽

Laser Heated

We describe the synthesis of nitrides of iridium and palladium using the laser-heated diamond anvil cell. We have used the in situ techniques of x-ray powder diffraction and Raman scattering to characterize these compounds and have compared our experimental findings where possible to the results of first-principles theoretical calculations. We suggest that palladium nitride is isostructural with pyrite, while iridium nitride has a monoclinic symmetry and is isostructural with baddeleyite.

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