• 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

微水合亚硫酸盐和氯酸盐团簇的异构体与能量景观

Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters.

作者信息

Hey John C, Doyle Emily J, Chen Yuting, Johnston Roy L

机构信息

School of Chemistry, University of Birmingham, Birmingham B15 2TT, UK.

School of Chemistry, University of Birmingham, Birmingham B15 2TT, UK

出版信息

Philos Trans A Math Phys Eng Sci. 2018 Mar 13;376(2115). doi: 10.1098/rsta.2017.0154.

DOI:10.1098/rsta.2017.0154
PMID:29431682
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5805918/
Abstract

We present putative global minima for the micro-hydrated sulfite SO(HO) and chlorate ClO(HO) systems in the range 3≤≤15 found using basin-hopping global structure optimization with an empirical potential. We present a structural analysis of the hydration of a large number of minimized structures for hydrated sulfite and chlorate clusters in the range 3≤≤50. We show that sulfite is a significantly stronger net acceptor of hydrogen bonding within water clusters than chlorate, completely suppressing the appearance of hydroxyl groups pointing out from the cluster surface (dangling OH bonds), in low-energy clusters. We also present a qualitative analysis of a highly explored energy landscape in the region of the global minimum of the eight water hydrated sulfite and chlorate systems.This article is part of the theme issue 'Modern theoretical chemistry'.

摘要

我们展示了使用经验势通过盆地跳跃全局结构优化在3≤≤15范围内找到的微水合亚硫酸盐SO(HO) 和氯酸盐ClO(HO) 系统的假定全局最小值。我们对3≤≤50范围内水合亚硫酸盐和氯酸盐簇的大量最小化结构的水合作用进行了结构分析。我们表明，在水簇中，亚硫酸盐作为氢键的净受体比氯酸盐要强得多，在低能量簇中完全抑制了从簇表面伸出的羟基（悬空的OH键）的出现。我们还对八个水合亚硫酸盐和氯酸盐系统全局最小值区域内高度探索的能量景观进行了定性分析。本文是主题为“现代理论化学”的一部分。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/bd6f9addcc95/rsta20170154-g13.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/5559a900bf39/rsta20170154-g1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/f37cc721c408/rsta20170154-g2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/a6aec0aac2b9/rsta20170154-g3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/ea73a4a4a0b0/rsta20170154-g4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/4108caf512dd/rsta20170154-g5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/33a48bc24e08/rsta20170154-g6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/7db37a86d675/rsta20170154-g7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/8a49308a495f/rsta20170154-g8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/723b8038ecb7/rsta20170154-g9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/b37adb6beca0/rsta20170154-g10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/85c42e79d93d/rsta20170154-g11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/1198b4330a33/rsta20170154-g12.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/bd6f9addcc95/rsta20170154-g13.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/5559a900bf39/rsta20170154-g1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/f37cc721c408/rsta20170154-g2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/a6aec0aac2b9/rsta20170154-g3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/ea73a4a4a0b0/rsta20170154-g4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/4108caf512dd/rsta20170154-g5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/33a48bc24e08/rsta20170154-g6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/7db37a86d675/rsta20170154-g7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/8a49308a495f/rsta20170154-g8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/723b8038ecb7/rsta20170154-g9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/b37adb6beca0/rsta20170154-g10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/85c42e79d93d/rsta20170154-g11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/1198b4330a33/rsta20170154-g12.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ca92/5805918/bd6f9addcc95/rsta20170154-g13.jpg

相似文献

1
Isomers and energy landscapes of micro-hydrated sulfite and chlorate clusters.微水合亚硫酸盐和氯酸盐团簇的异构体与能量景观
Philos Trans A Math Phys Eng Sci. 2018 Mar 13;376(2115). doi: 10.1098/rsta.2017.0154.
2
Structures and Energy Landscapes of Hydrated Sulfate Clusters.水合硫酸盐簇的结构和能量景观。
J Chem Theory Comput. 2015 May 12;11(5):2377-84. doi: 10.1021/acs.jctc.5b00151. Epub 2015 Apr 10.
3
Chlorate induced false reduction in chemical oxygen demand (COD) based on standard dichromate method: Countermeasure and mechanism.氯酸盐导致基于标准重铬酸盐法的化学需氧量（COD）虚假降低：对策与机制。
Water Res. 2022 Aug 1;221:118732. doi: 10.1016/j.watres.2022.118732. Epub 2022 Jun 10.
4
Microhydration shell structure in Cl2*-.nH2O clusters: A theoretical study.Cl2*-.nH2O团簇中的微水化壳层结构：一项理论研究。
J Chem Phys. 2006 Aug 21;125(7):074309. doi: 10.1063/1.2336774.
5
Global potential energy minima of C60(H2O)n clusters.C60(H2O)n团簇的全局势能极小值。
J Phys Chem B. 2006 Jul 13;110(27):13357-62. doi: 10.1021/jp0572582.
6
Isomers and Energy Landscapes of Perchlorate-Water Clusters and a Comparison to Pure Water and Sulfate-Water Clusters.高氯酸盐 - 水团簇的异构体与能量景观及其与纯水和硫酸盐 - 水团簇的比较
J Phys Chem A. 2016 Jun 16;120(23):4008-15. doi: 10.1021/acs.jpca.6b01495. Epub 2016 Jun 3.
7
Monte Carlo temperature basin paving with effective fragment potential: an efficient and fast method for finding low-energy structures of water clusters (H2O)20 and (H2O)25.蒙特卡罗温度盆地铺砌与有效碎片势：一种寻找水团簇（H2O）20 和（H2O）25 低能结构的高效快速方法。
J Phys Chem A. 2011 Oct 27;115(42):11866-75. doi: 10.1021/jp2073864. Epub 2011 Oct 4.
8
Theoretical study of temperature dependence and Rayleigh scattering properties of chloride hydration clusters.
Phys Chem Chem Phys. 2014 Sep 28;16(36):19241-9. doi: 10.1039/c4cp02618g.
9
Sulfur X-ray absorption and vibrational spectroscopic study of sulfur dioxide, sulfite, and sulfonate solutions and of the substituted sulfonate ions X3CSO3- (X = H, Cl, F).二氧化硫、亚硫酸盐和磺酸盐溶液以及取代磺酸盐离子X3CSO3-（X = H、Cl、F）的硫X射线吸收和振动光谱研究
Inorg Chem. 2007 Oct 1;46(20):8332-48. doi: 10.1021/ic062440i. Epub 2007 Sep 5.
10
Clusters of hydrated methane sulfonic acid CH3SO3H.(H2O)n (n = 1-5): a theoretical study.水合甲磺酸CH3SO3H·(H2O)n（n = 1 - 5）簇合物的理论研究
J Phys Chem A. 2007 May 10;111(18):3642-51. doi: 10.1021/jp067893n. Epub 2007 Apr 14.

引用本文的文献

1
Modern theoretical chemistry: the legacy of Prof. John N. Murrell.现代理论化学：约翰·N·默雷尔教授的遗产
Philos Trans A Math Phys Eng Sci. 2018 Mar 13;376(2115). doi: 10.1098/rsta.2017.0460.

本文引用的文献

1
Isomers and Energy Landscapes of Perchlorate-Water Clusters and a Comparison to Pure Water and Sulfate-Water Clusters.高氯酸盐 - 水团簇的异构体与能量景观及其与纯水和硫酸盐 - 水团簇的比较
J Phys Chem A. 2016 Jun 16;120(23):4008-15. doi: 10.1021/acs.jpca.6b01495. Epub 2016 Jun 3.
2
Hofmeister Ion-Induced Changes in Water Structure Correlate with Changes in Solvation of an Aggregated Protein Complex.霍夫迈斯特离子诱导的水结构变化与聚集蛋白复合物的溶剂化变化相关。
Langmuir. 2016 Feb 9;32(5):1360-9. doi: 10.1021/acs.langmuir.5b04489. Epub 2016 Jan 26.
3
Structures and Energy Landscapes of Hydrated Sulfate Clusters.
水合硫酸盐簇的结构和能量景观。
J Chem Theory Comput. 2015 May 12;11(5):2377-84. doi: 10.1021/acs.jctc.5b00151. Epub 2015 Apr 10.
4
A Simple Theory for the Hofmeister Series.霍夫迈斯特序列的一个简单理论。
J Phys Chem Lett. 2013 Dec 19;4(24):4247-52. doi: 10.1021/jz402072g. Epub 2013 Dec 2.
5
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.AMOEBA可极化原子多极水模型的修订参数
J Phys Chem B. 2015 Jul 23;119(29):9423-9437. doi: 10.1021/jp510896n. Epub 2015 Feb 26.
6
Visualizing energy landscapes with metric disconnectivity graphs.用度量不连通图可视化能量景观。
J Comput Chem. 2014 Jul 30;35(20):1481-90. doi: 10.1002/jcc.23643. Epub 2014 May 28.
7
Clusters of coarse-grained water molecules.粗粒度水分子簇。
J Phys Chem A. 2014 Sep 4;118(35):7338-48. doi: 10.1021/jp4119666. Epub 2014 Mar 11.
8
Ion specific effects of alkali cations on the catalytic activity of HIV-1 protease.碱金属阳离子对 HIV-1 蛋白酶催化活性的离子特异性影响。
Faraday Discuss. 2013;160:359-70; discussion 389-403. doi: 10.1039/c2fd20094e.
9
Ion cooperativity and the effect of salts on polypeptide structure--a molecular dynamics study of BBA5 in salt solutions.离子协同作用和盐对多肽结构的影响——BBA5 在盐溶液中的分子动力学研究。
Faraday Discuss. 2013;160:191-206; discussion 207-24. doi: 10.1039/c2fd20065a.
10
Surface and interfacial tensions of hofmeister electrolytes.侯氏电解质的表面和界面张力。
Faraday Discuss. 2013;160:75-87; discussion 103-20. doi: 10.1039/c2fd20067h.