Alkalized borazine: A simple recipe to design closed‐shell superalkalis

Srivastava Ambrish Kumar; Tiwari Sugriva Nath; Misra Neeraj

摘要

Abstract > Superalkalis are hypervalent species, possessing smaller ionization energy (IE) than alkali metal. These species are typically designed by electronegative atoms with excess electropositive ligands. Typical examples include FLi <sub>2</sub> , OLi <sub>3</sub> , NLi <sub>4</sub> , etc. Herein, we study successive alkali metal substitution at H atoms in borazine (B <sub>3</sub> N <sub>3</sub> H <sub>6</sub> ). Our B3LYP and MP2 calculations demonstrate that the vertical ionization energy (VIE) of B <sub>3</sub> N <sub>3</sub> H <sub>6‐</sub> <sub> x </sub> Li <sub> x </sub> decreases with the increase in x for x? = ? 1–6. For x ?≥?4, the VIE of B <sub>3</sub> N <sub>3</sub> H <sub>6‐</sub> <sub> x </sub> Li <sub> x </sub> becomes lower than that of Li atom, thereby indicating their superalkali nature. More interestingly, all these species are planar with closed‐shell structure such that the NICS <sub>zz</sub> value at the ring's center is reduced. We have also studied B <sub>3</sub> N <sub>3</sub> M <sub>6</sub> (M?=?Li, Na, and K) species and found that the VIE is further reduced in case of Na and K substitutions. These findings should suggest a simple yet effective route to the design of species with lower ionization energies than alkali metal. </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”> <标题类型=“main”>摘要</ title> > superalkalis是赘肉种类，具有比碱金属更小的电离能量（即）。这些物种通常由电酮原子设计，具有多余的电性配体。典型的实例包括FLI <sub> 2 </ sub>，oli <sub> 3 </ sub>，Nli <sub> 4 </ sub>等，我们在硼唑中的H原子中研究了连续的碱金属替代物（b <sub> 3 </ sub> n <sub> 3 </ sub> h <sub> 6 </ sub>）。我们的B3Lyp和MP2计算表明，B <sub> 3 </ sub> n <sub> 3 </ sub> h <sub> 6 - </ sub> <sub> x的垂直电离能量（vie） </ i> </ sub> li <sub> x </ s> </ sub>随着 x的增加而增加，x≤x≤x≤x≤x≤x≤x≤x≤x≤x≤x≤x≤x≤x≤/ i> = <i >？</ i> 1-6。对于 x </ i>？≥≤4，b <sub> 3 </ sub> n <sub> 3 </ sub> h <sub> 6 - </ sub> <sub> <i > x </ i> </ sub> li <sub> x </ s> </ sub>变得低于Li Atom，从而表示其超级展位性质。更有趣的是，所有这些物种都是具有闭合壳结构的平面，使得环中心处的NIC <Sub> Zz </ sub>值减小。我们还研究了B <sub> 3 </ sub> n <sub> 3 </ sub> m <sub> 6 </ sub>（m？=γ，na和k）种，发现vie是在Na和K替代的情况下进一步减少。这些发现应该表明一种简单但有效的途径，用于设计具有比碱金属更低的电离能量的物种。 </ 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>2018年第6期</span><b style="margin: 0 2px;">|</b><span>共7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=Srivastava Ambrish Kumar&option=202" target="_blank" rel="nofollow">Srivastava Ambrish Kumar;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Tiwari Sugriva Nath&option=202" target="_blank" rel="nofollow">Tiwari Sugriva Nath;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Misra Neeraj&option=202" target="_blank" rel="nofollow">Misra Neeraj;</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>Department of PhysicsDDU Gorakhpur UniversityGorakhpur 273009 India;</p> <p>Department of PhysicsDDU Gorakhpur UniversityGorakhpur 273009 India;</p> <p>Department of PhysicsUniversity of LucknowLucknow 226007 India;</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=ab initio calculations&option=203" rel="nofollow">ab initio calculations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=alkali substitution&option=203" rel="nofollow">alkali substitution;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=borazine&option=203" rel="nofollow">borazine;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=ionization energy&option=203" rel="nofollow">ionization energy;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=superalkali&option=203" rel="nofollow">superalkali;</a> </p> <div class="translation"> 机译：AB Initio计算;碱替代;硼杉;电离能量;超级展位; 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