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<p>Theoretical investigation into the cooperativity effect and thermodynamic property of β-nitroguanidine∙C<sub>2</sub>F<sub>4</sub>∙H<sub>2</sub>O ternary complex</p>
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dc |
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| Title Statement |
<p>Theoretical investigation into the cooperativity effect and thermodynamic property of β-nitroguanidine∙C<sub>2</sub>F<sub>4</sub>∙H<sub>2</sub>O ternary complex</p> |
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| Added Entry - Uncontrolled Name |
Li, Bin Zhao, Guang-ming Guo, Xiao-juan |
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| Uncontrolled Index Term |
theoretical & quantum chemistry Theoretical chemistry, Cooperativity effect, Thermodynamic cooperativity, Atom-in-molecule analysis, MP2 method, Surface electrostatic potential |
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| Summary, etc. |
The H-bonding cooperativity effects in β-NQ (nitroguanidine)∙∙∙C<sub>2</sub>F<sub>4</sub>∙∙∙H<sub>2</sub>O ternary complex are investigated by the B3LYP and MP2(full) methods with the 6-311++G(2df,2p) basis set. The thermodynamic cooperativity effects are evaluated at 298.15 K. The result shows that C<sub>2</sub>F<sub>4</sub> can be used as a wastewater treatment agent for β-NQ. The influence of the N–H∙∙∙O or O–H∙∙∙F H-bonding interaction on the N–H∙∙∙F interaction is more pronounced than that of the latter on the former. The weak cooperativity effect appears in the linear complex while the notable anti-cooperativity effect is seen in the cyclic system. The enthalpy change is the major factor driving the cooperativity. There is no obvious correlation between the cooperativity effects evaluated by interaction energies and those from thermodynamic data. The complexation energies<em> </em>(<em>E</em><sub>int.</sub>) correlate well with the local minima of surface electrostatic potentials<em> </em>(<em>V</em><sub>S</sub><sub>,min</sub>) or internal charge separations (Π). AIM (atom in molecule) analysis is used to reveal the nature of cooperativity effect. It can be inferred that the wastewater treatment for explosives can be viewed as a cooperativity process of coexisting intermolecular interactions, and also a thermodynamic cooperativity process. |
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| Publication, Distribution, Etc. |
Indian Journal of Chemistry -Section A (IJCA) 2020-10-19 12:33:14 |
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| Electronic Location and Access |
application/pdf http://op.niscair.res.in/index.php/IJCA/article/view/19933 |
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| Data Source Entry |
Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 57, ##issue.no## 2 (2018): INDIAN JOURNAL OF CHEMISTRY- SECTION A |
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| Language Note |
en |
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| Nonspecific Relationship Entry |
http://op.niscair.res.in/index.php/IJCA/article/download/19933/61022 http://op.niscair.res.in/index.php/IJCA/article/download/19933/61023 http://op.niscair.res.in/index.php/IJCA/article/download/19933/61024 http://op.niscair.res.in/index.php/IJCA/article/download/19933/61025 http://op.niscair.res.in/index.php/IJCA/article/download/19933/61026 http://op.niscair.res.in/index.php/IJCA/article/download/19933/61027 |
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