Experimental and Theoretical Mechanistic Study on the Thermal Decomposition of 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline |
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| Authors: | Karolina Kula Agnieszka K&#x;cka-Zych Agnieszka &#x;apczuk-Krygier Zbigniew Wzorek Anna K Nowak Radomir Jasi&#x;ski |
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| Institution: | 1.Department of Organic Chemistry and Technology, Cracow University of Technology, Warszawska 24, 31-155 Cracow, Poland; (K.K.); (A.K.-Z.); (A.Ł.-K.);2.Institute of Inorganic Chemistry and Technology, Cracow University of Technology, Warszawska 24, 31-155 Cracow, Poland; (Z.W.); (A.K.N.) |
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| Abstract: | The present paper is a continuation of comprehensive study regarding to synthesis and properties of pyrazoles and their derivatives. In its framework an experimental and theoretical studies of thermal decomposition of the 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline were performed. It was found, that the decompositions of the mentioned pyrazoline system in the solution and at the melted state proceed via completely different molecular mechanisms. These mechanisms have been explained in the framework of the Molecular Electron Density Theory (MEDT) with the computational level of B3LYP/6-31G(d). A Bonding Evolution Theory (BET) examination of dehydrochlorination of the 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline permits elucidation of the molecular mechanism. It was found, that on the contrary for most known HCl extrusion processes in solution, this reaction is realised via single-step mechanism. |
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| Keywords: | pyrazoline nitrocompounds thermal elimination molecular electron density theory |
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