<strong>The effect of solvent polarityon solubility of HMX and FOX-7: A DFT study</strong>
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Authentication Code |
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Title Statement |
<strong>The effect of solvent polarityon solubility of HMX and FOX-7: A DFT study</strong> |
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Added Entry - Uncontrolled Name |
Eghdamtalab, Mohammad ; Malek Ashtar University of Technology, Tehran, Iran Kanaani, Ayoub ; School of Chemistry, Damghan University Malek Ashtar University of Technology and Damghan University |
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Uncontrolled Index Term |
classical and quantum physics HMX; FOX-7; Solubility; DFT; Polarizability |
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Summary, etc. |
Production of micro and submicron-sized particles with a narrow particle size distribution (PSD) is gaining interests in materials technology especially in specialty chemicals. There are many conventional methods for the size reduction of particles such as milling, grinding, crushing, spray drying, and recrystallization from liquid solutions. A new, promising process for particulation of materials employs environmentally benign compressed gases as either solvents or anti-solvents. The molecular geometry of HMX and FOX-7 has been calculated by using the density functional method (B3LYP) invoking 6-311++G(d,p) basis set.The solvent effect was treated using a continuum model as modeled in hexane, benzene, chloroform, tetrahydrofurane, acetone, ethanol, methanol, dimethylformamide, acetonitrile and DMSO. Furthermore, dipole moment (<em>D</em>), polarizability (α),molecular electrostatic potential map (MEP), thermodynamic, frontier molecular orbital analysis (HOMO–LUMO), hardness (η), electronic chemical potential (µ), global electrophilicity index (ω) and Δ<em>G</em><sub>solv</sub> properties for HMX and FOX-7 in several solvents have been investigated and discussed. It is found that with an increasing solvent dielectric constant, the dipole moment of the molecules under study also increases. |
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Publication, Distribution, Etc. |
Indian Journal of Pure & Applied Physics (IJPAP) 2017-07-14 14:11:03 |
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Electronic Location and Access |
application/pdf http://op.niscair.res.in/index.php/IJPAP/article/view/13596 |
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Data Source Entry |
Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 55, ##issue.no## 7 (2017): Indian Journal of Pure & Applied Physics |
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Language Note |
en |
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Nonspecific Relationship Entry |
http://op.niscair.res.in/index.php/IJPAP/article/download/13596/39904 |
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Terms Governing Use and Reproduction Note |
Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India © 2015. The Council of Scientific & Industrial Research, New Delhi. |
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