The Synthesis of Imine from the Reaction of (R)-2-((piperidin-1-yl) methyl) cyclohexanone with benzylamine in Different Temperature Conditions by DFT method
Journal Title: International Journal of new Chemistry - Year 2018, Vol 5, Issue 2
Abstract
In this article, synthesis of the synthesis of Imine: phenyl-N-((R)-2-((piperidine-1-yl) methyl)cyclohexylidene)methanamine from the reaction of (R)-2-((piperidin-1-yl) methyl) cyclohexanone with benzylamine in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the thermodynamic parameters performed on all of them. The amount of ∆H, ∆S and ∆G of this reaction at different temperatures in form of sum of parameters discrepancy in the products than reactants is obtained. And finally, the best temperature for the synthesis of explosive according to the obtained thermodynamic parameters were evaluated.
Authors and Affiliations
Masoumeh Jafari
Keywords
Related Articles
- EP ID EP46204
- DOI -
- Views 251
- Downloads 0
QSAR relationships The changes in the ratio of electrons to the natural charge of atoms in the complexes of glycine and alanine amino acids with intermediates
In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using...
Pyrrole adsorption on the surface of a BN nanotube: A Computational study
Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward pyrrole (C5H6N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that t...
A Comparative Study of the Carbonyl Positioning Mechanism in the Mn (CO) 5 CH2F and Mn (CO) 5CHF2 Complex through Quantum Chemistry
In this study, quantum computation was performed by density functional theory (DFT) on carbon monoxide CO placement in Mn (CO) 5CH2F and Mn (CO) 5CHF2 complexes, and all structures were geometric optimization and the CO...
Computational study of structures and electronic properties of the Catapres on nano structure of fullerene with calculations method
In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done. At the first...
Evaluating the Thermodynamic Parameters the Derivative [b-5,1] tetrazolo [4,2,1] teriazine (TTA) with Boron nitride nano-cage in Different Temperature Conditions by DFT Method
In thisresearch, the formed reaction derivative of matter [b-5,1] Tetrazolo [4,2,1] Teriazine (TTA) with boron nitride cage Nano-structure was studied in different temperature conditions by DFT method. For this purpose,...