A DFT study to design super- and hyperacids with 1-(cyclopenta-2,4-dien-1-yl)-4-nitrobenzene and 3-(cyclopenta-2,4-dien-1-ylmethylene)-6-methylenecyclohexa-1,4-diene molecules-Reference-Cited by-同舟云学术

A DFT study to design super- and hyperacids with 1-(cyclopenta-2,4-dien-1-yl)-4-nitrobenzene and 3-(cyclopenta-2,4-dien-1-ylmethylene)-6-methylenecyclohexa-1,4-diene molecules

Published:2017 Issue:4 Volume:41 Page:1425-1429
ISSN:1144-0546
Container-title:New Journal of Chemistry
language:en
Short-container-title:New J. Chem.

Author:

Si Mrinal Kanti¹²³⁴⁵,Ganguly Bishwajit¹²³⁴⁵^ORCID

Affiliation:

1. Computation and Simulation Unit (Analytical Division and Centralized Instrument Facility)

2. CSIR-Central Salt & Marine Chemicals Research Institute

3. Gujarat

4. India

5. Academy of Scientific and Innovative Research

Abstract

DFT calculations reveal that poly-cyano-substituted 1-(cyclopenta-2,4-dien-1-yl)-4-nitrobenzene and 3-(cyclopenta-2,4-dien-1-ylmethylene)-6-methylenecyclohexa-1,4-diene can function as super- to hyper-acids.

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2017/NJ/C6NJ03529A

Reference31 articles.

1. Strong Acidity of Some Polycyclic Aromatic Compounds Annulated to a Cyclopentadiene Moiety and Their Cyano Derivatives - A Density Functional B3LYP Study

2. Thermochemical Data of Organic Ions Obtained from Investigations in the More or Less “Diluted” Gas Phase

3. Computational chemistry: A useful (sometimes mandatory) tool in mass spectrometry studies

4. Modeling intrinsic basicities and acidities

Cited by 14 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Rational Design of Cyclopentadiene-Based Super- and Hyperacids Based on Aromaticity;The Journal of Physical Chemistry A;2024-08-22

2. In silico designing of Si- and Ge-doped imidazolium: a new heterocyclic aromatic superacid;Theoretical Chemistry Accounts;2022-10-29

3. Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study;Structural Chemistry;2021-08-09

4. Design of organic superacids based on triflic and perchloric acid by using DFT-B3LYP calculations;Structural Chemistry;2019-12-12

5. Superhalogen and Superacid;Journal of Computational Chemistry;2019-06-29