• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利:CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法,用中文像聊天一样搜索,搜遍4000万医学文献。AI智能推荐,让科研检索更轻松。

立即免费搜索

文件翻译

保留排版,准确专业,支持PDF/Word/PPT等文件格式,支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述,25分钟生成高质量综述,智能提取关键信息,辅助科研写作。

立即免费体验

理解四甲基铵盐中的阳离子-阴离子离子键合:来自密度泛函理论和X射线晶体学的见解

Understanding Cation-Anion Ionic Bonding in Tetramethylammonium Salts: Insights from Density Functional Theory and X-ray Crystallography.

作者信息

Hollinsed W Christopher, Taber Abigail

机构信息

Department of Chemistry and Biochemistry, James Madison University, Harrisonburg, Virginia 22807, United States.

出版信息

ACS Omega. 2024 Oct 28;9(45):45342-45347. doi: 10.1021/acsomega.4c07265. eCollection 2024 Nov 12.

DOI:10.1021/acsomega.4c07265
PMID:39554411
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11561762/
Abstract

In describing the charge on tetraalkylammonium ions, a charge of +1 is usually assigned. This is both the actual charge as well as the "formal charge" which is usually written on the nitrogen atom to indicate the electron deficiency experienced by the nitrogen atom relative to the valence electrons. Nitrogen is the most electronegative atom in the ion. The results in this study show that despite the convention of writing the positive charge on nitrogen, the ion is polarized through the σ bond framework to present four tetrahedral faces, each having close to a full charge of +1 to any anionic species which approach the cation.

摘要

在描述四烷基铵离子的电荷时,通常赋予其 +1 的电荷。这既是实际电荷,也是通常写在氮原子上的“形式电荷”,用以表明相对于价电子,氮原子所经历的电子不足。氮是该离子中电负性最强的原子。本研究结果表明,尽管按照惯例将正电荷写在氮上,但该离子通过σ键框架发生极化,呈现出四个四面体面,对于接近该阳离子的任何阴离子物种,每个面都接近带有 +1 的完整电荷。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/6c46bec97bc0/ao4c07265_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/6294c48b6e48/ao4c07265_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/c88e1f147555/ao4c07265_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/0ee7cdbb4875/ao4c07265_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/c0e8c5a8de59/ao4c07265_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/834bf6798c1c/ao4c07265_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/1f8fe740b938/ao4c07265_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/9d4148065773/ao4c07265_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/835f54719295/ao4c07265_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/2c30cce28e2c/ao4c07265_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/a704d28c0f8f/ao4c07265_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/6c46bec97bc0/ao4c07265_0011.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/6294c48b6e48/ao4c07265_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/c88e1f147555/ao4c07265_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/0ee7cdbb4875/ao4c07265_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/c0e8c5a8de59/ao4c07265_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/834bf6798c1c/ao4c07265_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/1f8fe740b938/ao4c07265_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/9d4148065773/ao4c07265_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/835f54719295/ao4c07265_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/2c30cce28e2c/ao4c07265_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/a704d28c0f8f/ao4c07265_0010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/90ae/11561762/6c46bec97bc0/ao4c07265_0011.jpg

相似文献

1
Understanding Cation-Anion Ionic Bonding in Tetramethylammonium Salts: Insights from Density Functional Theory and X-ray Crystallography.理解四甲基铵盐中的阳离子-阴离子离子键合:来自密度泛函理论和X射线晶体学的见解
ACS Omega. 2024 Oct 28;9(45):45342-45347. doi: 10.1021/acsomega.4c07265. eCollection 2024 Nov 12.
2
Ab initio molecular orbital calculations of electron distribution in tetramethylammonium ion.
Mol Pharmacol. 1983 Nov;24(3):443-8.
3
Spectroscopic study on anion recognition properties of calix[4]pyrroles: effects of tetraalkylammonium cations.杯[4]吡咯阴离子识别特性的光谱研究:四烷基铵阳离子的影响。
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Apr;69(4):1201-6. doi: 10.1016/j.saa.2007.06.027. Epub 2007 Jun 29.
4
Three in One: The Versatility of Hydrogen Bonding Interaction in Halide Salts with Hydroxy-Functionalized Pyridinium Cations.三效合一:羟基功能化吡啶𬭩阳离子卤化物盐中氢键相互作用的多功能性。
Chemphyschem. 2021 Sep 15;22(18):1850-1856. doi: 10.1002/cphc.202100424. Epub 2021 Aug 4.
5
Modern ab initio valence bond theory calculations reveal charge shift bonding in protic ionic liquids.现代从头算价键理论计算揭示了质子离子液体中的电荷转移键。
Phys Chem Chem Phys. 2016 Jun 21;18(23):15783-90. doi: 10.1039/c6cp02819e. Epub 2016 May 27.
6
Charge Environment and Hydrogen Bond Dynamics in Binary Ionic Liquid Mixtures: A Computational Study.二元离子液体混合物中的电荷环境与氢键动力学:一项计算研究
J Phys Chem Lett. 2018 Jun 21;9(12):3511-3516. doi: 10.1021/acs.jpclett.8b01481. Epub 2018 Jun 13.
7
Charge-shift bonding--a class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach.电荷转移键合——一类源自价键理论并得到电子定域函数方法支持的电子对键。
Chemistry. 2005 Oct 21;11(21):6358-71. doi: 10.1002/chem.200500265.
8
A unique coordination environment for an ion: EXAFS studies and bond valence model approach of the encapsulated cation in the Preyssler anion.离子的独特配位环境:普雷西勒阴离子中封装阳离子的扩展X射线吸收精细结构(EXAFS)研究及键价模型方法
Dalton Trans. 2004 Mar 7(5):801-6. doi: 10.1039/b315334g. Epub 2004 Jan 30.
9
The local structure in the BmimPF/acetonitrile mixture: the charge distribution effect.BmimPF/乙腈混合物中的局部结构:电荷分布效应。
Phys Chem Chem Phys. 2018 Aug 29;20(34):21890-21902. doi: 10.1039/c8cp03546f.
10
Experimental observation of charge-shift bond in fluorite CaF.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Aug 1;73(Pt 4):643-653. doi: 10.1107/S2052520617008617. Epub 2017 Jul 28.

本文引用的文献

1
On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer.离子液体中离子性的起源。离子对与电荷转移。
Phys Chem Chem Phys. 2014 Aug 28;16(32):16880-90. doi: 10.1039/c4cp01177e.
2
Computational studies of ion pairing. 7. Ion-pairing and association effects between tetraalkylammonium ions and nitrobenzene redox species. "Ion pairing" to neutral substances.计算离子配对研究。7. 四烷基铵离子与硝基苯氧化还原物种之间的离子配对和缔合效应。“离子配对”到中性物质。
J Org Chem. 2013 Mar 1;78(5):2111-7. doi: 10.1021/jo302385r. Epub 2012 Dec 11.