Stability and bonding in rare gas inserted interhalogens FRgXF        <sub >n</sub>n        (X = Br and I,        <i >nn        = 0 and 2)

Li Zhuo Zhe; Wen Mei; Li An Yong

摘要

Abstract > Structures, stabilities, and bonding nature of the Rg inserted interhalogens FRgXF <sub>n</sub> (Rg?=?Kr, Xe, and Rn, X?=?Br and I, n = 0 and 2) have been studied using PBE0, MP2, and CCSD(T) methods. In these compounds, the dissociation energy for F?Rg bonds ranging from 160?kcal?mol ?1 to 180?kcal?mol ?1 could be best described as ionic bonds. Rg?X bonds have some covalent character with lower interaction energies within the range 20‐50?kcal?mol ?1 . NBO, ELF, and EDA calculations were used to further confirm the nature of the Rg inserted compounds and present a clear description of Rg bonding properties. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”XML：Lang =“en”> <标题类型=“main”>抽象</ title> >结构，稳定性和Rg插入interhalogens FRGXF <sub> n </ 已经使用PBE0，MP2和CCSD（T）方法研究了Sub>（Rg？=ΔKr，xe和x，x = x？x≤x≤x≤r和i， n </ i> = 0和2）。在这些化合物中，用于F 1的解离能量为160〜kcal？mol Δ1-kcal？mol β1-sth-sth-sum>最佳原因为离子键。 RG≤x键具有一些共价特征，其相互作用能量在20-50℃的范围内，kcal？mol α1</ sup>。 NBO，ELF和EDA计算用于进一步证实RG插入化合物的性质，并提出了RG键合性的清楚描述。 </ p> </ abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2019年第15期</span><b style="margin: 0 2px;">|</b><span>共9页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Li Zhuo Zhe&option=202" target="_blank" rel="nofollow">Li Zhuo Zhe;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Wen Mei&option=202" target="_blank" rel="nofollow">Wen Mei;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Li An Yong&option=202" target="_blank" rel="nofollow">Li An Yong;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>School of Chemistry and Chemical EngineeringSouthwest UniversityChongqing P. R. China;</p> <p>School of Chemistry and Chemical EngineeringSouthwest UniversityChongqing P. R. China;</p> <p>School of Chemistry and Chemical EngineeringSouthwest UniversityChongqing P. R. China;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=EDA&option=203" rel="nofollow">EDA;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=ELF&option=203" rel="nofollow">ELF;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=nature of bonding&option=203" rel="nofollow">nature of bonding;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=NBO&option=203" rel="nofollow">NBO;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Rg compounds&option=203" rel="nofollow">Rg compounds;</a> </p> <div class="translation"> 机译：EDA;ELF;粘合性质;NBO;RG化合物; 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Stability and bonding in rare gas inserted interhalogens FRgXF nn (X = Br and I, nn = 0 and 2)

摘要

Stability and bonding in rare gas inserted interhalogens FRgXF _nn (X = Br and I, nn = 0 and 2)