原镤化物(V)的单氧键是否比我们想象的要弱?

Tamara Shaaban, Hanna Oher, Jean Aupiais, Julie Champion, André Severo Pereira Gomes, Claire Le Naour, Melody Maloubier, Florent Réal, Eric Renault, Xavier Rocquefelte, Bruno Siberchicot, Valérie Vallet, Rémi Maurice
{"title":"原镤化物(V)的单氧键是否比我们想象的要弱?","authors":"Tamara Shaaban, Hanna Oher, Jean Aupiais, Julie Champion, André Severo Pereira Gomes, Claire Le Naour, Melody Maloubier, Florent Réal, Eric Renault, Xavier Rocquefelte, Bruno Siberchicot, Valérie Vallet, Rémi Maurice","doi":"arxiv-2409.01338","DOIUrl":null,"url":null,"abstract":"The bond distance is the simplest and most obvious indicator of the nature of\na given chemical bond. However, for rare chemistry, it may happen that it is\nnot yet firmly established. In this communication, we will show that the\nformally-triple protactinium(V) mono-oxo bond is predicted longer than what was\npreviously reported in the solid state and in solution, based on robust quantum\nmechanical calculations, supported by an extensive methodological study.\nFurthermore, additional calculations are used to demonstrate that the Pa-Ooxo\nbond of interest is more sensitive to complexation than the supposedly\nanalogous U-Oyl ones, not only in terms of bond distance but also of finer bond\ndescriptors associated with the effective bond multiplicity.","PeriodicalId":501304,"journal":{"name":"arXiv - PHYS - Chemical Physics","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Is the protactinium(V) mono-oxo bond weaker than what we thought?\",\"authors\":\"Tamara Shaaban, Hanna Oher, Jean Aupiais, Julie Champion, André Severo Pereira Gomes, Claire Le Naour, Melody Maloubier, Florent Réal, Eric Renault, Xavier Rocquefelte, Bruno Siberchicot, Valérie Vallet, Rémi Maurice\",\"doi\":\"arxiv-2409.01338\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The bond distance is the simplest and most obvious indicator of the nature of\\na given chemical bond. However, for rare chemistry, it may happen that it is\\nnot yet firmly established. In this communication, we will show that the\\nformally-triple protactinium(V) mono-oxo bond is predicted longer than what was\\npreviously reported in the solid state and in solution, based on robust quantum\\nmechanical calculations, supported by an extensive methodological study.\\nFurthermore, additional calculations are used to demonstrate that the Pa-Ooxo\\nbond of interest is more sensitive to complexation than the supposedly\\nanalogous U-Oyl ones, not only in terms of bond distance but also of finer bond\\ndescriptors associated with the effective bond multiplicity.\",\"PeriodicalId\":501304,\"journal\":{\"name\":\"arXiv - PHYS - Chemical Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-09-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv - PHYS - Chemical Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/arxiv-2409.01338\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Chemical Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2409.01338","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

键距是特定化学键性质的最简单、最明显的指标。然而,对于稀有化学来说,它可能还没有被牢固确立。在这篇通讯中,我们将根据可靠的量子力学计算,并在广泛的方法学研究支持下,证明形式上的三重原镤化物(V)单氧键在固态和溶液中的预测长度比以前报告的要长。此外,我们还利用额外的计算来证明,所关注的 Pa-OoxObond 比假定的 U-OylObond 对络合更敏感,这不仅体现在键距方面,还体现在与有效键倍率相关的更精细的键描述符方面。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Is the protactinium(V) mono-oxo bond weaker than what we thought?
The bond distance is the simplest and most obvious indicator of the nature of a given chemical bond. However, for rare chemistry, it may happen that it is not yet firmly established. In this communication, we will show that the formally-triple protactinium(V) mono-oxo bond is predicted longer than what was previously reported in the solid state and in solution, based on robust quantum mechanical calculations, supported by an extensive methodological study. Furthermore, additional calculations are used to demonstrate that the Pa-Ooxo bond of interest is more sensitive to complexation than the supposedly analogous U-Oyl ones, not only in terms of bond distance but also of finer bond descriptors associated with the effective bond multiplicity.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
自引率
0.00%
发文量
0
期刊最新文献
Phase-cycling and double-quantum two-dimensional electronic spectroscopy using a common-path birefringent interferometer Developing Orbital-Dependent Corrections for the Non-Additive Kinetic Energy in Subsystem Density Functional Theory Thermodynamics of mixtures with strongly negative deviations from Raoult's law. XV. Permittivities and refractive indices for 1-alkanol + n-hexylamine systems at (293.15-303.15) K. Application of the Kirkwood-Fröhlich model Mutual neutralization of C$_{60}^+$ and C$_{60}^-$ ions: Excitation energies and state-selective rate coefficients All-in-one foundational models learning across quantum chemical levels
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1