Similarities between atomic properties in dense and open aluminophosphate sieves

Author(s):  
Larin A.V. ◽  
Porcher F. ◽  
Aubert E. ◽  
Souhassou M. ◽  
Vercauteren D.P.
Keyword(s):  
1988 ◽  
Vol 102 ◽  
pp. 329
Author(s):  
R.W.P. McWhirter

The intensity of a specrtal line from an optically thin plasma such as the outer atmosphere of the sun depends on both the atomic properties of the atomic ion responsible for the line and the physical nature of the plasma. In this paper we discuss the various ways in which the measured spectral intensities from the sun are used to discover something about the nature of the sun’s atmosphere. The technique has been referred to as the emission measure method. It has important limitations in terms of the accuracy of the specrtal data as well as the atomic data. We discuss some of these and suggest methods by which they may be assessed. The technique is illustrated by application to real observations from a number of authors.


1959 ◽  
Vol 37 (11) ◽  
pp. 1896-1902 ◽  
Author(s):  
J. K. Wilmshurst

The correlation of vibrational frequencies with atomic properties of substituent atoms in the molecular system is critically examined for reality in the light of possible mass effects. The general rule is formulated that only frequencies continuously characteristic of a grouping in the mass–frequency plot can be used in such correlations. Calculated mass–frequency plots are presented for the systems XC≡N, XC≡CX, XC≡CY, X2C=CX2, X2C=O, X2P=O, XCH3, X2CH2, X3CH.


2013 ◽  
Vol 1517 ◽  
Author(s):  
Gordon J. Miller ◽  
Srinivasa Thimmaiah ◽  
Volodymyr Smetana ◽  
Andriy Palasyuk ◽  
Qisheng Lin

ABSTRACTRecent exploratory syntheses of polar intermetallic compounds containing gold have established gold’s tremendous ability to stabilize new phases with diverse and fascinating structural motifs. In particular, Au-rich polar intermetallics contain Au atoms condensed into tetrahedra and diamond-like three-dimensional frameworks. In Au-poor intermetallics, on the other hand, Au atoms tend to segregate, which maximizes the number of Au-heteroatom contacts. Lastly, among polar intermetallics with intermediate Au content, complex networks of icosahedra have emerged, including discovery of the first sodium-containing, Bergman-type, icosahedral quasicrystal. Gold’s behavior in this metal-rich chemistry arises from its various atomic properties, which influence the chemical bonding features of gold with its environment in intermetallic compounds. Thus, the structural versatility of gold and the accessibility of various Au fragments within intermetallics are opening new insights toward elucidating relationships among metal-rich clusters and bulk solids.


2011 ◽  
Vol 08 (15) ◽  
pp. 54-64
Author(s):  
Francisco José Santos LIMA ◽  
Ademir Oliveira da SILVA ◽  
Yuri Lima de BRITO ◽  
Fernanda Louise Cardoso de SOUSA

The molecular reactivity parameters (PRM´s) have been used to quantify atomic properties that influence in the interactions among the molecules. It is possible throughout the analysis of its magnitudes and stereochemistry arrangement of the system, to foresee and/or to explain certain experimental events. The aim of this work was to establish parallel among the thermodynamic parameters (enthalpy, entropy and free energy), and the results of the simulations of theoretical molecular modelling through the geometric qualitative and semi-quantitative data (densities of coulomb of electrostatic potential and partial charge), generated by a commercial software (WebLab ViewerPro) for the obtaining of PRM´s, in the hydrohalic acids reactions with the ethylene. It can be notice that there is clearly dependence of the reactivity parameters with the thermodynamic and kinetic behavior of these reactions.


2017 ◽  
Vol 72 (12) ◽  
pp. 1131-1138 ◽  
Author(s):  
Mehdi Aramideh ◽  
Mahmoud Mirzaei ◽  
Ghadamali Khodarahmi ◽  
Oğuz Gülseren

AbstractCancer is one of the major problems for so many people around the world; therefore, dedicating efforts to explore efficient therapeutic methodologies is very important for researchers of life sciences. In this case, nanostructures are expected to be carriers of medicinal compounds for targeted drug design and delivery purposes. Within this work, the graphene (Gr)-functionalised derivatives of capecitabine (CAP), as a representative anticancer, have been studied based on density functional theory calculations. Two different sizes of Gr molecular models have been used for the functionalisation of CAP counterparts, CAP-Gr3 and CAP-Gr5, to explore the effects of Gr-functionalisation on the original properties of CAP. All singular and functionalised molecular models have been optimised and the molecular and atomic scale properties have been evaluated for the optimised structures. Higher formation favourability has been obtained for CAP-Gr5 in comparison with CAP-Gr3 and better structural stability has been obtained in the water-solvated system than the isolated gas-phase system for all models. The CAP-Gr5 model could play a better role of electron transferring in comparison with the CAP-Gr3 model. As a concluding remark, the molecular properties of CAP changed from singular to functionalised models whereas the atomic properties remained almost unchanged, which is expected for a carrier not to use significant perturbations to the original properties of the carried counterpart.


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