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Fixation of nitrous oxide (N 22 O) by 1, 4, 2, 5‐diazadiborinine: A DFT study

机译:将氧化氮(N 2 / sup> 2 O)固定1,4,2,5-二氮毒素:DFT研究

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Abstract > The role of nitrous oxide (N <sub>2</sub> O) in stratospheric ozone depletion and as a greenhouse gas has inspired the scientific community across the globe in understanding the capture, activation, and decomposition of it. Very recently people have started fixing N <sub>2</sub> O using frustrated Lewis pairs. In this study, we have tried to analyze the fixation of N <sub>2</sub> O by 1,4,2,5‐diazadiborinine by applying various computational tools and techniques associated with density functional theory. 1,4,2,5‐Diazadiborinine is taken as the fixing agent because of the ambiphilic nature of the two boron centers within it as reported by Wang et al. There are three possible ways of binding of N <sub>2</sub> O within it as observed in this study. A free energy surface is also generated for the three possible paths representing their thermochemical as well as kinetic stability. The fixation of N <sub>2</sub> O may become possible using this species as demonstrated by the current results. The nature of bonding between them is also explored through NBO, EDA, and electron density analyses. </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”>摘录</标题> >氧化二氮(n <sub> 2 </ sub> o)在平流层臭氧耗尽和温室气体中的作用在全球范围内启发了科学界,了解它的捕获,激活和分解。最近人们已经开始使用令人沮丧的刘易面对修复n <sub> 2 </ sub> o。在这项研究中,我们尝试通过应用与密度函数理论相关的各种计算工具和技术来分析1,4,2,5-二氮毒素素的N <亚次> 2 </ sub> O的固定。由于王等人报道,将1,4,5,5-二氮毒素作为固定剂作为固定剂作为固定剂作为固定剂。在本研究中观察到,在其中有三种可能的结合方法N <SUB> 2 </ sub> O.还为表示其热化学和动力学稳定性的三种可能的路径产生自由能表面。使用该物种可以通过当前结果证明的这种物种来实现N <sub> 2 </ sub> O的固定。通过NBO,EDA和电子密度分析,还探讨了它们之间的粘合性质。 </ 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14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=Ghara Manas&option=202" target="_blank" rel="nofollow">Ghara Manas;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chattaraj Pratim K.&option=202" target="_blank" rel="nofollow">Chattaraj Pratim K.;</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 Chemistry and Center for Theoretical StudiesIndian Institute of Technology KharagpurKharagpur 721302 India;</p> <p>Department of Chemistry and Center for Theoretical StudiesIndian Institute of Technology KharagpurKharagpur 721302 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=electron density analysis&option=203" rel="nofollow">electron density analysis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=N 2 O fixation&option=203" rel="nofollow">N 2 O fixation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=thermochemical and kinetic stability&option=203" rel="nofollow">thermochemical and kinetic stability;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=transition state&option=203" rel="nofollow">transition state;</a> </p> <div class="translation"> 机译:电子密度分析;N 2 O固定;热化学和动力学稳定;过渡状态; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" 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<b>[P]</b> . <span> 中国专利: CN104131066A </span> <span> . 2014-11-05</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061201649736.html">铁浸渍沸石催化剂及其制备方法以及使用该催化剂单独还原一氧化二氮或同时还原一氧化二氮和一氧化氮的方法</a> <b>[P]</b> . <span> 中国专利: CN102438746B </span> <span> . 2015.05.27</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130422109884.html">Preparation method of zeolite catalyst having iron ions for single reduction of nitrous oxide or simultaneous reduction of nitrous oxide and nitrogen monoxide by ammonia reductant and single reduction of nitrous oxide or simultaneous reduction of nitrous oxide, zeolite catalyst by using the method and nitrogen monoxide by using the method</a> <b>[P]</b> . <span> 外国专利: <!-- 韩国专利: --> KR101091705B1 </span> <span> . 2011-12-08</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译:用于通过氨还原剂一次还原一氧化二氮或同时还原一氧化二氮和一氧化氮的具有铁离子的沸石催化剂的制备方法,使用该方法的沸石催化剂和通过使用该方法的一氧化氮同时还原一氧化二氮或一氧化二氮的同时还原方法 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130426987209.html">METHOD FOR PREPARING ZEOLITE CATALYST CONTAINING IRON IONS FOR REDUCING A NITROUS OXIDE OR BOTH THE NITROUS OXIDE AND A NITROGEN OXIDE USING AMMONIA REDUCTANT AND A METHOD FOR REDUCING THE NITROUS OXIDE OR BOTH THE NITROUS OXIDE AND THE NITROGEN OXIDE</a> <b>[P]</b> . <span> 外国专利: <!-- 韩国专利: --> KR20100106711A </span> <span> . 2010-10-04</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译:使用氨还原剂制备含铁离子的沸石催化剂以还原一氧化二氮或一氧化二氮和一氧化二氮的方法以及还原一氧化二氮或一氧化二氮和一氧化二氮的方法 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130405088572.html">MANUFACTURING METHOD OF CATALYST FOR NITROUS OXIDE DECOMPOSITION, CATALYST FOR NITROUS OXIDE DECOMPOSITION, DECOMPOSITION DEVICE OF NITROUS OXIDE USING THE CATALYST, AND DIRECT DECOMPOSITION METHOD OF NITROUS OXIDE</a> <b>[P]</b> . <span> 外国专利: <!-- 日本专利: --> JP2019005722A </span> <span> . 2019-01-17</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译:一氧化二氮分解的催化剂的制造方法,一氧化二氮分解的催化剂,使用该催化剂的一氧化二氮的分解装置以及一氧化二氮的直接分解方法 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> <div id="thesis_get_original1" class="downloadBth" style="bottom: 19px;z-index: 999;" onclick="ywcd('0704019755831','4',7,2,1,'',this,24)" class="delivery" prompt="010401" 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