The association of like-charged ions in tunable protic pyrazolium salts

Date

2021-10-15

Author

Özdemir, Melek
Şahin, Onur

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

270
views

0
downloads

The association of like-charged ions is an elusive concept due to the lack of supporting experimental evidence. In the present work, 3,5-dimethyl-1-(p-substitutedphenyl)pyrazolium hexafluorophosphate (p-Cl (2a), p-Br (2b), p-OCH3 (2c)) tunable protic pyrazolium salts have been synthesized and characterized. The association of like-charged ions in the synthesized salts was observed, as evidenced by X-ray structure analysis of single crystals. The effect of the p-substituent on the association of like-charged ions has been investigated. DFT-D3 studies were performed to unravel the links between the experimentally obtained X-ray results for the solid phase and theoretically calculated results for an isolated system in the gas phase. Additionally, infrared analysis and molecular electrostatic potential analysis were conducted using DFT-D3 to get further information.

Subject Keywords

Crystal structure, DFT-D3 calculations, Like-charge attraction, Pyrazolium, Tunable protic salts

URI

https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85107420041&origin=inward
https://hdl.handle.net/11511/91081

Journal

Journal of Molecular Structure

DOI

https://doi.org/10.1016/j.molstruc.2021.130684

Collections

Department of Environmental Engineering, Article

Suggestions

OpenMETU
Core

A DFT study on nitrotriazines Türker, Burhan Lemi; Atalar, Taner; Gumus, Selcuk; Camur, Yakup (2009-08-15) In this study, all possible mono-, di- and tri-nitro-substituted triazine compounds have been considered as potential candidates for high-energy density materials (HEDMs) by using quantum chemical treatment. Geometric and electronic structures, thermodynamic properties and detonation performances of these nitro-substituted triazines have been systematically studied using density functional theory (DFT, B3LYP) at the level of 6-31G(d,p), 6-31+G(d,p), 6-311G(d,p), 6-311+G(d,p) and cc-pVDZ basis sets. Moreover...
The effect of arginine-428 mutation on modulation of activity of human liver flavin monooxygenase 3 (FMO3) by imipramine and chlorpromazine Adalı, Orhan; Philpot, RM (1999-07-01) This study was carried out to investigate the molecular basis for modulation of recombinant FMO3-catalyzed activity by the tricyclicantidepressants, imipramine and chlorpromazine. A mutant of human liver FMO3 (T428R) was formed by site-directed mutagenesis and characterized along with the native enzyme in order to elucidate a possible structure-function relationship. Functional properties of native and T428R human FMO3s were studied with methimazole as substrate. Both enzymes catalyzed the S-oxidation of me...
The role of antiferromagnetic exchange interactions in dinuclear Cr(III) dithiocarbamates and a stepwise behavior of magnetic moment AYTEKİN, ÖZLEM; Bayri, A. (Pleiades Publishing Ltd, 2012-12-01) In this study the role of the antiferromagnetic interactions in recently synthesized dinuclear Cr(III) complex has been investigated. Since there was not enough structural information for the characterization of the synthesis, we claim that there should be antiferromagnetic interactions between the dinuclear Fe(III) ions, if the proposed structure is the real structure. A new experiment is proposed to test the predictions of this theoretical investigation.
The influence of humic acids extracted from Chaouia soil on the behavior of transition metal ions and pesticides Bougarrani, S.; El Azzouzi, L.; Bouzıanı, Asmae; Akel, S.; Latrach, L.; Baicha, Z.; El Azzouzi, M. (2017-01-01) Humic acids (HAs) exist ubiquitously in environments and have a variety of functional groups, which allow them to complex with metal ions and pesticides. Furthermore, these interactions can not only alter the environmental behavior, but also influence the removal and transportation of those pollutants. The study of the interaction between Cu (II), VO (II) and Mn (II) with HAs provides environmental information on the oxidation states of paramagnetic metals and their mechanisms of binding to humic acids. Ele...
The effects of the fourth generation on the double-lepton polarization in the B -> Kl(+) l(-) decay BASHIRY, VALİ; Zebarjad, S. M.; Falahati, F.; Azizi, K. (IOP Publishing, 2008-06-01) This study investigates the influence of fourth-generation quarks on double-lepton polarizations in the B -> Kl(+) l(-) decay. Taking vertical bar Vt'sVt'b vertical bar similar to {0.01 - 0.03} with a phase of about 100 degrees, which is consistent with the b -> sl(+) l(-) rate and the B-s mixing parameter Delta m B-s, we have found out that double-lepton (mu, tau) polarizations are quite sensitive to the existence of the fourth generation. It can serve as an efficient tool to search for new physics effects...

Citation Formats

M. Özdemir and O. Şahin, “The association of like-charged ions in tunable protic pyrazolium salts,” Journal of Molecular Structure, pp. 0–0, 2021, Accessed: 00, 2021. [Online]. Available: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85107420041&origin=inward.