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Theoretical investigation on the structure and thermodynamic properties of the 2,4-dinitroimidazole complex with methanol |
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| Authors: | Shu-sen Zhao Wen-jing Shi Jian-long Wang |
| Affiliation: | 1. Software School of North University of China, Taiyuan, 030051, China 2. The Third Hospital of Shanxi Medical University, Taiyuan, 030053, China 3. College of Chemical Engineering and Environment, North University of China, Taiyuan, 030051, China |
| Abstract: | The structure and thermodynamic properties of the 2, 4-dinitroimidazole complex with methanol were investigated using the B3LYP and MP2(full) methods with the 6-31++G(2d,p) and 6-311++G(3df,2p) basis sets. Four types of hydrogen bonds [N–H?O, C–H?O, O–H?O (nitro oxygen) and O–H?π] were found. The hydrogen-bonded complex having the highest binding energy had a N–H?O hydrogen bond. Analyses of natural bond orbital (NBO) and atoms-in-molecules (AIM) revealed the nature of the intermolecular hydrogen-binding interaction. The changes in thermodynamic properties from monomers to complexes with temperatures ranging from 200.0 to 800.0 K were investigated using the statistical thermodynamic method. Hydrogen-bonded complexes of 2,4-dinitroimidazole with methanol are fostered by low temperatures. Molecular structures and bond critical points of 2,4-dinitroimidazole complexes at MP2(full)/6-311++G(3df,2p) level. Structure and thermodynamic property of the 2,4-dinitroimidazole complex with methanol are investigated using the B3LYP and MP2(full) methods with the 6-31++G(2d,p) and 6-311++G(3df,2p) basis sets. Four types of hydrogen bonds (N–H…O, C–H…O, O–H…O (nitro oxygen) and O–H…π) are found. For the hydrogen-bonded complex having the highest binding energy, there is a N–H…O hydrogen bond. The complex formed by the N–H…O hydrogen bond can be produced spontaneously at room temperature and the equilibrium constant is predicted to be 6.354 and 1.219 at 1 atm with the temperature of 268.0 and 298.15 K, respectively. |
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