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Windows 7 Loader 4.9.7. Windows 7 Loader 4.9.7 is the latest loader for Windows 7.Ab initio theoretical study of the interaction between protonated pyridine and chloroform molecules.
Quantum mechanical calculations were carried out to investigate the adducts of a protonated pyridine (PyH+) and chloroform (CHCl3) molecules. From the theoretical results, the structures and energies of the PyH+···CHCl3(+/-) adducts were obtained in the gas phase, CCl4, and H2O solution. The structures of the adducts were fully optimized using the M06-2X method in the gas phase, CCl4, and H2O solution. For each structure, the Gibbs free energy in the gas phase, CCl4, and H2O solution was also determined at the M06-2X/6-311++G(d,p) level. In the gas phase, the PyH+···CHCl3(+) and PyH+···CHCl3(-) adducts have a vertical and a bent structure, respectively. The addition of H2O molecules stabilizes the adducts of the PyH+···CHCl3(+) and PyH+···CHCl3(-) in the gas phase and in CCl4, whereas in H2O solution, the adducts of the PyH+···CHCl3(-) retain a bent structure in all systems. In CCl4, the adducts of the PyH+···CHCl3(+) and PyH+···CHCl3(-) retain a bent structure in the gas phase and H2O solution. In H2O solution, the adduct of the PyH+···CHCl3(+) retains a bent structure in all systems. The energetics of the PyH+···CHCl3(+) adduct is larger in the gas phase and in CCl4 than that in H2O solution. In the gas phase, the energetics of the PyH+···CHCl3(-) adduct is smaller in H2O solution than that in the gas phase. The interaction energies in the gas phase, CCl4, and H2O solution are larger than those in the corresponding bulk solution for the PyH+···CH 0b46394aab
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