On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion

Autor: Yukinobu Takahashi, Yu Hashimoto, Kohei Saito, Toshiyuki Takayanagi

Publikováno v: Molecules, Vol 26, Iss 23, p 7250 (2021)

The dissociative photodetachment dynamics of the oxalate anion, C2O4H− + hν → CO2 + HOCO + e−, were theoretically studied using the on-the-fly path-integral and ring-polymer molecular dynamics methods, which can account for nuclear quantum eff

Externí odkaz: https://doaj.org/article/b01bf306afbe4b1fbca47c6c7a61c77b

Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate

Autor: Purita Aroonchat, Kittipong Chainok, Nutcha Ponjan

Publikováno v: Acta Crystallographica Section E: Crystallographic Communications
Acta Crystallographica Section E: Crystallographic Communications, Vol 76, Iss 2, Pp 137-140 (2020)

Charge-assisted N—H⋯O and O—H⋯O hydrogen bonds along with π–π inter­actions stabilize the crystalline state. Inter­molecular inter­actions are qu­anti­fied by Hirshfeld surface analysis.
The asymmetric unit of the title 1:1 salt

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22fcffea560fa379074836d2937a5284
https://doi.org/10.1107/s2056989019017304

INTERACTIONS BETWEEN (Me[sub]4[/sub]N)[sub]2[/sub](C[sub]2[/sub]O[sub]4[/sub])[sub]2[/sub]SnPh2•H[sub]2[/sub]O AND SnC[sub]l2[/sub]•2H[sub]2[/sub]O: (Me[sub]4[/sub]N)[sub]2[/sub](C[sub]2[/sub]O[sub]4[/sub])[sub]2[/sub]SnPh[sub]2[/sub]•2SnCl[sub]4[/sub] OR (Me[sub]4[/sub]N)[sub]2[/sub](C[sub]2[/sub]O[sub]4[/sub])[sub]2[/sub]SnCl[sub]2[/sub]•2SnPhCl[sub]3[/sub] ? THE MÖSSBAUER EFFECT SOLUTION

Autor: Libasse Diop, Hayat Qamar Kane

Publikováno v: Scientific Study & Research: Chemistry & Chemical Engineering, Biotechnology, Food Industry, Vol 11, Iss 3, Pp 389-392 (2010)

The study of the interactions between (Me[sub]4[/sub]N)[sub]2[/sub](C[sub]2[/sub]O[sub]4[/sub])SnPh[sub]2[/sub]•H[sub]2[/sub]O and SnCl[sub]2[/sub]•2H[sub]2[/sub]O in EtOH has yielded a trinuclear adduct which Mössbauer study has allowed to choo

Externí odkaz: https://doaj.org/article/a09a464a50e34be0835f0a1a7200ddc2

Crystal structure of poly[{μ-N,N′-bis[(pyridin-4-yl)methyl]oxalamide}-μ-oxalato-cobalt(II)]

Autor: Hengye Zou, Yanjuan Qi

Publikováno v: Acta Crystallographica Section E, Vol 70, Iss 9, Pp m307-m308 (2014)

In the polymeric title compound, [Co(C2O4)(C14H14N4O2)]n, the CoII atom is six-coordinated by two N atoms from symmetry-related bis[(pyridin-4-yl)methyl]oxalamide (BPMO) ligands and four O atoms from two centrosymmetric oxalate anions in a distorted

Externí odkaz: https://doaj.org/article/f1a39eb4a88b484986527fc4e82b5ca7

Green and mild oxidation: from acetate anion to oxalate anion

Autor: Yan-Hui Chi, Yuan Liang, Ning Pan, Zheng Luyi, Jing-Min Shi, Ethan Cottrill

Publikováno v: Journal of Coordination Chemistry. 71:3947-3954

A novel reaction system for the preparation of oxalate anion from cupric acetate and 2-(1H-imidazol-1-yl)-1,10-phenanthroline under green and mild reaction conditions is reported herein, namely, th...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9a464a45243f20e1fbfd4dc542098f38
https://doi.org/10.1080/00958972.2018.1543870