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Morpholinium and Piperidinium Based Deep Eutectic Solvents for Synthesis of Pyrazole‐5‐Carbonitriles, Indoles and Tetrazoles: Bulk Properties via Molecular Dynamics Simulations
Author(s) -
Bux Khair,
alRashida Mariya ,
Alharthy Rima D.,
Moin Syed T.,
Hameed Abdul
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201803265
Subject(s) - ionic liquid , morpholine , chemistry , pyrazole , thiourea , piperidine , catalysis , hydrogen bond , eutectic system , organic chemistry , methanol , molecule , combinatorial chemistry , alloy
Deep eutectic solvents (DES) have gained much popularity in the area of green synthetic chemistry, since they act as excellent alternative to traditional organic solvents for carrying out diverse organic reactions and transformations. Furthermore, they are thermally stable over a wide temperature range, they are non‐volatile, inert and can be easily recovered and reused after carrying out reactions. In the present study, we have synthesized morpholine and piperidine based ionic liquids, and combined them with different hydrogen bond donors (urea, diethylene glycol (DEG), carboxylic acid, thiourea, ethanol and methanol) to produce different DES melts. These DES melts were then explored for their potential as catalyst/reaction media for carrying out different organic transformations for synthesis of molecules such as pyrazole‐5‐carbonitriles 5 a‐d , Fisher Indoles 8 a‐d and 1 H ‐tetrazoles 10 a‐b . In DES, the hydrogen bonded interactions between ionic liquids and hydrogen bond donors are known to be crucial for mediating their catalytic and synthetic efficiency, hence molecular dynamics simulations of these DES melts were carried out to investigate and study these effects.