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卤代高碳氢化物对 1-Ph-2-X-1,2-二碳杂-十二硼烷系列晶体堆积的影响（X = F, Cl, Br, I）。

The Influence of Halogenated Hypercarbon on Crystal Packing in the Series of 1-Ph-2-X-1,2-dicarba--dodecaboranes (X = F, Cl, Br, I).

机构信息

APIGENEX s.r.o., Poděbradská 173/5, 190 00 Prague 9, Czech Republic.

Department of General and Inorganic Chemistry, Faculty of Chemical Technology, University of Pardubice, Studentská 573, 532 10 Pardubice, Czech Republic.

出版信息

Molecules. 2020 Mar 6;25(5):1200. doi: 10.3390/molecules25051200.

DOI:10.3390/molecules25051200
PMID:32155946
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7179469/
Abstract

Although 1-Ph2-X--1,2-CBH (X = F, Cl, Br, I) derivatives had been computed to have positive values of the heat of formation, it was possible to prepare them. The corresponding solid-state structures were computationally analyzed. Electrostatic potential computations indicated the presence of highly positive σ-holes in the case of heavy halogens. Surprisingly, the halogen•••π interaction formed by the Br atom was found to be more favorable than that of I.

摘要

虽然 1-Ph2-X--1,2-CBH（X = F, Cl, Br, I）衍生物的生成热被计算为正值，但仍有可能制备它们。对相应的固态结构进行了计算分析。静电势计算表明，在重卤素的情况下存在高度正的 σ-空穴。令人惊讶的是，发现 Br 原子形成的卤素•••π 相互作用比 I 更有利。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/ee2bffb1f137/molecules-25-01200-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/36b5d9def257/molecules-25-01200-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/c5920b10cacd/molecules-25-01200-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/44be8b366dbc/molecules-25-01200-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/d9bc7a8c56b6/molecules-25-01200-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/ee2bffb1f137/molecules-25-01200-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/36b5d9def257/molecules-25-01200-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/c5920b10cacd/molecules-25-01200-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/44be8b366dbc/molecules-25-01200-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/d9bc7a8c56b6/molecules-25-01200-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c737/7179469/ee2bffb1f137/molecules-25-01200-g005.jpg

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本文引用的文献

1
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J Comput Chem. 2020 May 5;41(12):1185-1193. doi: 10.1002/jcc.26165. Epub 2020 Feb 3.
2
Thiaboranes on Both Sides of the Icosahedral Barrier: Retaining and Breaking the Barrier with Carbon Functionalities.笼型倍半硅氧烷的两面性：碳官能团对笼型倍半硅氧烷的保留和突破。
Chempluschem. 2019 Jul;84(7):822-827. doi: 10.1002/cplu.201900115. Epub 2019 Jun 11.
3
Toward a reverse hierarchy of halogen bonding between bromine and iodine.
溴与碘之间卤键的反向层级关系。
Faraday Discuss. 2017 Oct 13;203:389-406. doi: 10.1039/c7fd00067g.
4
Accurate DFT-D3 Calculations in a Small Basis Set.小基组下的精确DFT-D3计算。
J Chem Theory Comput. 2017 Aug 8;13(8):3575-3585. doi: 10.1021/acs.jctc.7b00365. Epub 2017 Jul 27.
5
Direct Experimental Evidence for Halogen-Aryl π Interactions in Solution from Molecular Torsion Balances.从分子扭秤直接获得溶液中卤素-芳基π相互作用的实验证据。
Angew Chem Int Ed Engl. 2017 Jun 1;56(23):6454-6458. doi: 10.1002/anie.201700520. Epub 2017 Apr 28.
6
Silyl Chalconium Ions: Synthesis, Structure and Application in Hydrodefluorination Reactions.硅烷基查耳酮离子：合成、结构及其在加氢脱氟反应中的应用
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7
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J Phys Chem A. 2016 Nov 23;120(46):9305-9314. doi: 10.1021/acs.jpca.6b09395. Epub 2016 Nov 14.
8
Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes.溴代碳硼烷中卤素、氢和双氢键之间的竞争
Chemphyschem. 2016 Nov 4;17(21):3373-3376. doi: 10.1002/cphc.201600848. Epub 2016 Sep 22.
9
The Cambridge Structural Database.剑桥结构数据库。
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Apr;72(Pt 2):171-9. doi: 10.1107/S2052520616003954. Epub 2016 Apr 1.
10
Cuby: An integrative framework for computational chemistry.Cuby：一种用于计算化学的综合框架。
J Comput Chem. 2016 May 15;37(13):1230-7. doi: 10.1002/jcc.24312. Epub 2016 Feb 3.