Articles written in Journal of Chemical Sciences
Volume 126 Issue 5 September 2014 pp 1337-1345 Special issue on Chemical Crystallography
In the present study, we have prepared and structurally characterized a derivative of 1,2,4 triazoles, namely 3-(4-fluoro-3-phenoxyphenyl)-1-((4-methylpiperazin-1-yl)methyl)-1H-1,2,4-triazole-5-thiol (
Volume 128 Issue 10 October 2016 pp 1589-1596 Regular Article
In this study, we have investigated the effect of substitution on the formation of S. . .F non-covalent interactions in XHS. . .FCH₃ complexes (X= −H, −F, −Cl, −OH, −OCH₃, −NH₂, −NHCH₃, −NO₂, −CN) at MP2/aug-cc-pVDZ level of theory. The formation of S. . .F chalcogen bonds was observed in all the cases, except for X = −H. The binding energy of the S. . .F non-covalent interactions is strongly dependent on the nature of the substituent groups. The energy decomposition analysis revealed that electrostatic and exchangeenergy component are the dominant contributors towards the stability of these interactions. The topological analysis established the presence of the S. . .F chalcogen bond due to the presence of a bond critical point exclusively between sulphur and fluorine atoms representing a closed-shell interaction. The natural bondorbital analysis shows that the stability of the interaction comes from a charge transfer from F(lp) to σ* (S-X) orbital transition.
Volume 130 Issue 4 April 2018 Article ID 0038
In this study, we have analyzed the role of different intermolecular interactions in the polymorphic modifications of 3-chloro-
Volume 132 All articles Published: 4 January 2020 Article ID 0019
Quantitative investigation on the intermolecular interactions present in 8-(4-ethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione with insight from interaction energies, energy framework, electrostatic potential map and fingerprint analysis
In this study, we have performed a detailed quantitative analysis of the different intermolecular interactions present in 8-(4-ethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (I). The molecule crystallizes in the P-1 space group with one molecule in the asymmetric unit. The molecule had a layeredcrystal packing wherein the molecular sheets are primarily formed by hydrogen bonds and the stabilization is dominated via the electrostatic energy contribution. This molecular sheet is then interconnected to other similar sheets via different stacking motifs with significant contribution from dispersion energy components
Volume 135 All articles Published: 11 April 2023 Article ID 0034
This study reports the synthesis of benzoxanthone derivatives by employing oxalic acid as acatalyst under ultrasonic irradiations and grinding techniques. Results show that the ultra-sonication methodis much more reliable and gives better yields in lesser time. A detailed crystallographic analysis of the previously reported structures reveals that dispersive forces primarily drive crystal packing. Additionally, a theoretical understanding of the mechanism was performed, followed by applying such benzoxanthones asdonor moieties for Donor-π-spacer-Acceptor type dye sensitizers for Dye Sensitizer solar cells.
The article describes a novel way of synthesizing Benzoxanthones Derivatives using: Oxalic Acid Catalyst. The work also sheds light on the energetics associated with the crystal structure of Benzoxanthones Derivatives along with their potential application in Dye-Sensitized Solar Cells (DSSC).
Volume 135 All articles Published: 30 May 2023 Article ID 0055
Unfortunately, acknowledgement and funding sectionhave been published incorrectly and the correct detailsare given below.The original article has been corrected.
Volume 135, 2023
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