A computational DFT study of Imidazolium based Ionic liquids: binding energy calculation with different anions using Solvation Model
DOI:
https://doi.org/10.3329/gubjse.v9i1.74886Keywords:
Density functional calculations, absorption, ionic liquids, cation and anion, computational Protocol, anionic effectAbstract
Basic knowledge of chemical events in the gaseous or liquid phase, as well as on surfaces, is required to determine the macroscopic process. The structure of ionic liquids were investigated using quantum chemistry. Cation and anion can bond together, according to the findings. Their binding and interaction energies reveal that they are produced by hydrogen bonds. The mechanism of a room temperature ionic liquid, such as [BMIM][Cl] (1-butyl-3-Methylimidazolium chloride) monomer, was studied using Density functional theory (DFT) computations using the modern continum solvation model (IEFPCM-SMD). Ionic liquid [IL] contains both anions and cations, allowing for greater intermolecular interactions. By analyzing the relative minimum energy of [BMIM][Cl] in the presence and absence of water, we were able to establish the minimum energy structures and probable Cl anion binding sites in [BMIM][Cl] ionic liquid. We have found that all 1-butyl-3-methylimidazolium halide ILs investigated had trans conformations due to the butyl group’s dihedral angles.
GUB JOURNAL OF SCIENCE AND ENGINEERING, Vol 9(1), 2022 P 66-70
Downloads
191
95
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2022 Green University of Bangladesh
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
Authors who publish in the GUB Journal of Science and Engineering agree to the following terms that:
- Authors retain copyright and grant the GUB Journal of Science and Engineering the right of first publication of the work.
Articles in GUB Journal of Science and Engineering are licensed under a Creative Commons CC BY-NC-ND License Attribution-NonCommercial-NoDerivatives 4.0 International License. This license permits Share — copy and redistribute the material in any medium or format.
Copyright and Reprint Permissions
- Individual contributions contained in it are protected by the copyright of Green University of Bangladesh.
- Photocopies of this journal in full or parts for personal or classroom usage may be allowed provided that copies are not made or distributed for profit or commercial advantage and the copies bear this notice and the full citation.
- Copyright for components of this work owned by others must be honored. Abstracting with credit is permitted.
- Specific permission of the publisher and payment of a fee are required for multiple or systemic copying, advertising or promotional purposes, resale, republishing, posting on servers, redistributing to lists and all forms of document delivery.
- Subscribers may reproduce a table of contents or prepare lists of articles including abstracts for internal circulation within their institutions.
- Permission of the Publisher is required for resale and distribution outside the institution. Permission of the publisher is required for all other derivative works, including compilations and translations.
- Except as outlined above, no part of this publication may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, such as electronic, mechanical, photocopying, magnetic recording or otherwise, without prior written permission of the publisher.
- Permissions may be sought directly from the office of the executive editor of GUB Journal of Science and Engineering through E-mail at gubjse@fse.green.edu.bd.
Notice
- Responsibility for the contents of an article rests upon the author(s) and not upon the editor or the publisher. Therefore, on responsibility is assumed by the publisher for any injury and/or damage to persons or property as a matter of products liability, negligence or otherwise, or from any use or operation of any methods, product instructions or ideas contained in the material herein.
