First-principles study on the electronic structure and the ferromagnetic properties of the organic–inorganic hybrid compound Cr[(H3N–(CH2)2–PO3)(Cl)(H2O)]

Yao, K.L.; Li, Yuliang; Liu, Z.L.

doi:10.1016/j.jmmm.2005.06.022

Cited by 4 publications

(1 citation statement)

References 16 publications

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“…Generalized gradient approximation was selected as the type of DFT exchange-correlation potential in the calculation. The BP 39 and double numerical plus polarization, including a polarization p-function on all hydrogen atoms, were selected as the gradient-corrected functional and numerical basis set for the TS search and optimization. To ensure that the transition state is at an energy maximum in all directions, a TS optimization task was carried out to locate a true transition state with one imaginary frequency by vibrational analysis, and then the TS confirmation task was performed to confirm that the transition state found does indeed connect the proposed reactant and product following a detailed reaction path.…”

Section: Experiments and Methodsmentioning

confidence: 99%

Investigation of Behavior of Sulfur in Oil Fractions During Oil Shale Pyrolysis

et al. 2019

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In this study, the theoretical and experimental basis for the examination of sulfur-containing compounds during the pyrolysis of oil shale, involving 19 sulfur compound models and 34 corresponding reaction pathways, is discussed. In addition, the types of sulfur compounds in shale oils at different pyrolysis temperatures were determined by flash pyrolysis−gas chromatography−mass spectrometry and a gas chromatography−sulfur chemiluminescence detector. The reaction pathway for the sulfur-containing model provided reliable results for the conversion behavior of sulfur, which was consistent with the experimental values. With increasing temperature, the content of C n -thiophene continuously decreased. In contrast, the C nbenzothiophene concentration generally increased with increasing temperature. The SO double bond affected the C−S bond order, and the bond order was reduced due to the effect of oxygen atoms. Calculation results revealed that the alkyl side-chain group tends to form an aromatic ring structure, leading to the increase in the relative content of C n -thiophene/benzothiophene. Meanwhile, the Mulliken atomic charge, bond dissociation energy, bond length, and Mayer bond order of thioether and sulfoxide compounds were estimated. Quantum chemistry was successfully employed to analyze the chemical reactions, which provided a basis for promoting the understanding of the kerogen pyrolysis mechanism at the molecular level.

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Section: Experiments and Methodsmentioning

confidence: 99%

Investigation of Behavior of Sulfur in Oil Fractions During Oil Shale Pyrolysis

et al. 2019

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The ferromagnetic and half-metallic properties of the layered organic–inorganic hybrid Fe[CH3(CH2)2PO3(H2O)]

Yao

Wang

Liu

et al. 2008

Journal of Magnetism and Magnetic Materials

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First-Principles Study on Electronic Structure and Half-Metallic Properties of CoNCN and NiNCN

Zhi-An

Chen

Jing-Ru³

2009

Commun. Theor. Phys.

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We studied the electronic structure of the two new transition-metal carbodiimides CoNCN and NiNCN using first-principles method, which is based on density-functional theory (DFT). The density of states (DOS), the total energy of the cell and the spin magnetic moment of CoNCN and NiNCN were calculated. The calculations reveal that the compound CoNCN and NiNCN have half-metallic properties in ferromagnetic ground state, and the spin magnetic moment per molecule is about 7.000 μB and 6.000 μB for CoNCN and NiNCN, respectively.

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First-principles study on the electronic structure and the ferromagnetic properties of the organic–inorganic hybrid compound Cr[(H3N–(CH2)2–PO3)(Cl)(H2O)]

Cited by 4 publications

References 16 publications

Investigation of Behavior of Sulfur in Oil Fractions During Oil Shale Pyrolysis

Investigation of Behavior of Sulfur in Oil Fractions During Oil Shale Pyrolysis

The ferromagnetic and half-metallic properties of the layered organic–inorganic hybrid Fe[CH3(CH2)2PO3(H2O)]

First-Principles Study on Electronic Structure and Half-Metallic Properties of CoNCN and NiNCN

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