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Online since: December 2007
Authors: Dalibor Vojtech, Thomáš Fabián, Jan Šerák, Pavel Novák, Filip Prusa
This phase has tetragonal structure and
allows to store 7.6 wt. % of hydrogen.
The structure of the remaining alloy MgCu30Al20 is more complex.
Chuang, Journal of Electroanalytical Chemistry 503 (2001) 92-98
Li, Journal of Solid State Chemistry 178 (2005) 2211-2217
Průša, Properties of Mg-based materials for hydrogen storage, Journal of Physics and Chemistry of Solids (2007), in press
The structure of the remaining alloy MgCu30Al20 is more complex.
Chuang, Journal of Electroanalytical Chemistry 503 (2001) 92-98
Li, Journal of Solid State Chemistry 178 (2005) 2211-2217
Průša, Properties of Mg-based materials for hydrogen storage, Journal of Physics and Chemistry of Solids (2007), in press
Online since: November 2011
Authors: Li Xian Wang, Guo Liang Pan, Chun Ying Guo, Qiang Guo
The final product has been analyzed by UV, MS and HNMR, respectively, to determine the composition and structure.
The structure and reaction equation of aniline diazonium salt are shown in Eq. (1)
The structure and reaction equation of malonyl arylamine are shown in Eq. (2)
The structure and reaction equation of phenylazo-N,N-diphenylpropanediamide are shown in Eq. (3)
Gerd, Waste-free chemistry of diazonium salts and benign separation of coupling products in solid salt reactions, J.
The structure and reaction equation of aniline diazonium salt are shown in Eq. (1)
The structure and reaction equation of malonyl arylamine are shown in Eq. (2)
The structure and reaction equation of phenylazo-N,N-diphenylpropanediamide are shown in Eq. (3)
Gerd, Waste-free chemistry of diazonium salts and benign separation of coupling products in solid salt reactions, J.
Online since: April 2014
Authors: Ghassan E. Arif, Y. Al-Douri, Farah Aini Abdullah
Some of these mathematical models are also applied in many fields of physics, biology, chemistry and engineering [1].
It is important to note that the differential equations cannot only solve physical problems, but many problems in the fields of chemistry, biology, medicine, ecology, and sociology can also be regarded to be described by an ODE system.
The crystal structure of these compounds is hexagonal.
We have determined the (c/a) of the mentioned structures as given in Table 1.
Ching, A minimal basis semi-ab initio approach to the band structures of semiconductors, Journal of Physics and Chemistry of Solids, 46 (1985) 977-995
It is important to note that the differential equations cannot only solve physical problems, but many problems in the fields of chemistry, biology, medicine, ecology, and sociology can also be regarded to be described by an ODE system.
The crystal structure of these compounds is hexagonal.
We have determined the (c/a) of the mentioned structures as given in Table 1.
Ching, A minimal basis semi-ab initio approach to the band structures of semiconductors, Journal of Physics and Chemistry of Solids, 46 (1985) 977-995
Online since: September 2011
Authors: Huai Rui Wu, Jin Ting Wu, Fen Ye
Infrared Adsorption Spectrum, short for IR, is an important method to research molecular structure, speculate chemistry reaction mechanisms and identify unknown chemical compound.
David: Makromol Chemistry, (1971) No.145, p.67
Bowen: Pure and Applied Chemistry, Vol. 9 (1964), p.473
Vassilev: Makromol Chemistry, (1969) No.126, p.231
Petersen: Analytical Chemistry, Vol. 47 (1975), p.112
David: Makromol Chemistry, (1971) No.145, p.67
Bowen: Pure and Applied Chemistry, Vol. 9 (1964), p.473
Vassilev: Makromol Chemistry, (1969) No.126, p.231
Petersen: Analytical Chemistry, Vol. 47 (1975), p.112
Online since: August 2013
Authors: Yong Ge, Lei Li, Yue Yan, Tao Wang
In this study, the structure and properties of bisphenol A polycarbonate (BPA-PC) after UVB-313 radiation were investigated.
This paper investigated the influences of UVB-313 on the structure and properties of BPA-PC.
Results and Discussions 3.1 Effect of UVB-313 on Molecular Level Structure and Properties of BPA-PC.
Fig.2 shows the general molecular structure of BPA-PC selected in this study, this typical structure includes three main groups in the BPA-PC molecule which could act as initiation in photodegradation chemistry: carbonate groups, gem-dimethyl group and aromatic rings.
Fig.2 The molecular structure of BPA-PC in experiment 3.1.1 FT-IR.
This paper investigated the influences of UVB-313 on the structure and properties of BPA-PC.
Results and Discussions 3.1 Effect of UVB-313 on Molecular Level Structure and Properties of BPA-PC.
Fig.2 shows the general molecular structure of BPA-PC selected in this study, this typical structure includes three main groups in the BPA-PC molecule which could act as initiation in photodegradation chemistry: carbonate groups, gem-dimethyl group and aromatic rings.
Fig.2 The molecular structure of BPA-PC in experiment 3.1.1 FT-IR.
Online since: October 2014
Authors: Xiao Long Zhang, Zhi Xiang Zhou, Yang Hua Liu
The QSTR study suggests that the molecular structure and the electronegativity of chemicals are closely related to the Carcinogenicity.
Since its discovery in 1826, it has become one of the hundred most important building blocks in chemistry.
In recent years, more and more researchers focus on the prediction of toxicity with a tool called Quantitative structure–toxicity relationships (QSTR).
This signifies that the reducing stability of the molecule's structure tends to increase the carcinogenicity of the chemical.
Rappoport, Patai series, The Chemistry of Anilines, Wiley, 2007, p. 1180
Since its discovery in 1826, it has become one of the hundred most important building blocks in chemistry.
In recent years, more and more researchers focus on the prediction of toxicity with a tool called Quantitative structure–toxicity relationships (QSTR).
This signifies that the reducing stability of the molecule's structure tends to increase the carcinogenicity of the chemical.
Rappoport, Patai series, The Chemistry of Anilines, Wiley, 2007, p. 1180
Online since: February 2026
Authors: Mochammad Noer Ilman, Abdul Mudjib Sulaiman
Methodologies
Quantum Chemical Calculation
Molecular structure, electron distribution, and electron transfer of all inhibitor types (HA: Hexadecanoic acid; BTAH: 1H-Benzotriazole; HA/BTAH: Hexadecanoic acid/1H-Benzotriazole) to the surface of low carbon steel were predicted using quantum chemistry calculations.
Geometry optimisation was carried out first using the DFT method B3LYP/6-31G(d), to speed up the calculation of the structure geometry.
Optimisation of the solution phase was not carried out because it has little effect on the structure and energy [19], [20], [21].
Geometric and quantum chemistry parameters were calculated using Gaussian 09 computational software [22].
Optimized structure using DFT/B3LYP/6-311 of a) Hexadecanoic acid (HA), b) 1H-benzotriazole (BTAH) Table 1.
Geometry optimisation was carried out first using the DFT method B3LYP/6-31G(d), to speed up the calculation of the structure geometry.
Optimisation of the solution phase was not carried out because it has little effect on the structure and energy [19], [20], [21].
Geometric and quantum chemistry parameters were calculated using Gaussian 09 computational software [22].
Optimized structure using DFT/B3LYP/6-311 of a) Hexadecanoic acid (HA), b) 1H-benzotriazole (BTAH) Table 1.
Online since: October 2016
Authors: Yi Wang, Svilen Bobev
Synthesis and Structural Characterization of Ca14NbxIn1–xAs11 (x ≈ 0.85)
Yi Wang and Svilen Bobev*
Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, USA
* corresponding author / Email: bobev@udel.edu
Keywords: arsenides, crystal structure, single-crystal X-ray diffraction, Zintl phases.
Structure determination.
More discussion on the crystal chemistry follows.
The structure adopts the well-known Ca14AlSb11 structure type [1].
The full occupancies of all four Ca sites (Table 2) may indicate that the Ca- and Sr-based compounds have different electronic structures and call for further studies to fully elucidate the chemistry and physics of these highly unusual materials.
Structure determination.
More discussion on the crystal chemistry follows.
The structure adopts the well-known Ca14AlSb11 structure type [1].
The full occupancies of all four Ca sites (Table 2) may indicate that the Ca- and Sr-based compounds have different electronic structures and call for further studies to fully elucidate the chemistry and physics of these highly unusual materials.
Online since: October 2007
Authors: Jian Meng, D.X. Tang, H.Y. Lu, Hai Feng Liu, Wei Sun, J.H. Zhang
Influence of Structure and Ionic Radius on Solubility
Limit in the Mg -Re Systems
J.H.
Meng 1* 1 Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry,Chinese Academy of Sciences, Changchun 130022, P.R. of China 2 Graduate School of the Chinese Academy of Science, Beijing 100049, China) jhhhxx@ciac.jl.cn, liuxf_fc@faw.com.cn, swyx@ciac.jl.cn and jmeng@ciac.jl.cn* Keywords: Rare earths; Electro-negativity; Ionic radius; Solubility; Crystal structure.
The relationship between structure, ionic radius and electronegativity and solubility of the various rare-earth elements in Mg was studied.
The relationship between solid solubility of rare earths in magnesium and crystal structures Crystal structures and atomic radii of magnesium and rare earth elements and relative basic data of magnesium-rare earth alloys are showed in Table 1[6-8].
As can be seen from Table 1: (1) Crystal structure of magnesium is typical hexagonal close-packed structure (hcp).
Meng 1* 1 Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry,Chinese Academy of Sciences, Changchun 130022, P.R. of China 2 Graduate School of the Chinese Academy of Science, Beijing 100049, China) jhhhxx@ciac.jl.cn, liuxf_fc@faw.com.cn, swyx@ciac.jl.cn and jmeng@ciac.jl.cn* Keywords: Rare earths; Electro-negativity; Ionic radius; Solubility; Crystal structure.
The relationship between structure, ionic radius and electronegativity and solubility of the various rare-earth elements in Mg was studied.
The relationship between solid solubility of rare earths in magnesium and crystal structures Crystal structures and atomic radii of magnesium and rare earth elements and relative basic data of magnesium-rare earth alloys are showed in Table 1[6-8].
As can be seen from Table 1: (1) Crystal structure of magnesium is typical hexagonal close-packed structure (hcp).
Online since: June 2008
Authors: Luisa Marques, Manuela M.L. Ribeiro Carrott, Peter J.M. Carrott, Paulo A.M. Mourão
The porous structure, the surface chemistry and the type of adsorptive determine
the potential of activated carbons as an adsorbent material.
Their efficiency for applications in the liquid-phase is due to their high pore volume and pore size distribution, conjugated with surface chemistry.
Grulke, in: Chemistry and Physics of Carbon, Vol. 27 (p. 1-66), Marcel Dekker (2001)
Rivera-Utrilla, in: Chemistry and Physics of Carbon, Vol. 27 (p. 227-405), Marcel Dekker (2001)
Their efficiency for applications in the liquid-phase is due to their high pore volume and pore size distribution, conjugated with surface chemistry.
Grulke, in: Chemistry and Physics of Carbon, Vol. 27 (p. 1-66), Marcel Dekker (2001)
Rivera-Utrilla, in: Chemistry and Physics of Carbon, Vol. 27 (p. 227-405), Marcel Dekker (2001)