000150768 001__ 150768
000150768 005__ 20251017144651.0
000150768 0247_ $$2doi$$a10.1021/acs.inorgchem.4c04603
000150768 0248_ $$2sideral$$a142740
000150768 037__ $$aART-2025-142740
000150768 041__ $$aeng
000150768 100__ $$aBarrena-Espés, Daniel
000150768 245__ $$aPentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group
000150768 260__ $$c2025
000150768 5060_ $$aAccess copy available to the general public$$fUnrestricted
000150768 5203_ $$aThe pentafluoroorthotellurate group (−OTeF5, teflate) exhibits high electron-withdrawing properties. Indeed, it is often used as a bulky substitute for fluoride due to its high chemical stability and larger size, which reduces its tendency to act as a bridging ligand. These characteristics make it a valuable ligand in synthetic chemistry, facilitating the preparation of molecular structures analogous to polymeric fluoride-based compounds. In this study, we explore the electronic structure of the teflate group by using advanced Quantum Chemical Topology (QCT) methods to better understand its bonding nature and compare its group electronegativity with that of the halogens. For that, we examine XOTeF5 systems (X = F, Cl, Br, I) and decompose X–OTeF5 interactions into classical (ionic) and exchange-correlation (covalent) contributions by using interacting quantum atoms (IQA) energy decomposition scheme. We also conduct a detailed analysis of electron distribution by utilizing the statistical framework of electron distribution functions (EDFs) and examine the electron localization function (ELF), electron density, and reduced density gradient scalar functions, as well as delocalization indices and QTAIM charges. The results show that the electron-withdrawing properties of the teflate group are comparable to those of fluorine, albeit slightly lower. Moreover, its internal bonding is primarily ionic. Additionally, we compare −OTeF5 with other O-donor groups, demonstrating that the electron-withdrawing properties within OEF5 (E = S, Se, Te) systems are nearly identical, and these groups show a higher group electronegativity than OCF3, OC(CF3)3, and OC6F5.
000150768 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E42-23R$$9info:eu-repo/grantAgreement/ES/MICINN/PID2021-122763NB-I00$$9info:eu-repo/grantAgreement/ES/UZ/JIUZ-2023-CIE-10
000150768 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttps://creativecommons.org/licenses/by/4.0/deed.es
000150768 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000150768 700__ $$aMartín Pendás, Ángel
000150768 700__ $$aRiedel, Sebastian
000150768 700__ $$aPérez-Bitrián, Alberto
000150768 700__ $$0(orcid)0000-0001-6089-6126$$aMunárriz, Julen$$uUniversidad de Zaragoza
000150768 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física
000150768 773__ $$g64, 2 (2025), 1064-1074$$pInorg. chem.$$tInorganic Chemistry$$x0020-1669
000150768 8564_ $$s3408580$$uhttps://zaguan.unizar.es/record/150768/files/texto_completo.pdf$$yVersión publicada
000150768 8564_ $$s2845001$$uhttps://zaguan.unizar.es/record/150768/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000150768 909CO $$ooai:zaguan.unizar.es:150768$$particulos$$pdriver
000150768 951__ $$a2025-10-17-14:36:20
000150768 980__ $$aARTICLE