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首页> 外文期刊>International Journal of Quantum Chemistry >Structures and bonding of B 44 O 55 and B 44 O 55 ?? clusters: Emergence of boroxol ring and competition between rhombic B 22 O 22 and hexagonal B 33 O 33 cores
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Structures and bonding of B 44 O 55 and B 44 O 55 ?? clusters: Emergence of boroxol ring and competition between rhombic B 22 O 22 and hexagonal B 33 O 33 cores

机译：B 4 4 o 5 5和b 4 4 o 5 5 键合的结构和粘合 / sup>？ 群集：硼罗罗罗环的出现和菱形B 2 o 2 2和六边形b 3 3核心

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Abstract > Boron oxide clusters are electron‐deficient species with novel structures and bonding, in which the emergence of rhombic and boroxol rings is of interest. We report on computational prediction of the global‐minimum structures for two boron oxide clusters: B <sub>4</sub> O <sub>5</sub> and B <sub>4</sub> O <sub>5</sub> ? . These structures differ distinctly, as established through global machine searches and electronic structure calculations at B3LYP and single‐point CCSD(T) levels. While B <sub>4</sub> O <sub>5</sub> neutral cluster has a rhombic B <sub>2</sub> O <sub>2</sub> core, the B <sub>4</sub> O <sub>5</sub> ? anion features a boroxol B <sub>3</sub> O <sub>3</sub> ring. One electron completely changes the potential landscapes. Bonding analyses show that the 4π electron‐counting is crucial for a rhombic B?O cluster, in contrast to π sextet for a boroxol ring, which underlies the competition between rhombic and boroxol rings in B <sub>4</sub> O <sub>5</sub> /B <sub>4</sub> O <sub>5</sub> ? clusters. A possible pathway for rhombic‐to‐hexagonal transformation is proposed based on intrinsic reaction coordinate calculations. Anion B <sub>4</sub> O <sub>5</sub> ? cluster, a new member of the inorganic benzene family, is among the smallest B?O species with a free‐standing boroxol ring, governed collectively by composition and electron‐counting. </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</标题> >硼氧化物簇是具有新颖结构和粘合的电子缺陷物种，其中出现菱形和硼罗罗啰源是感兴趣的。我们报告两种氧化硼簇的全局最小结构的计算预测：B <SUB> 4 </ sub> O <sub> 5 </ sub>和B <sub> 4 </ sub> O <sub> 5 </ sub> ？</ sup>。这些结构与通过B3LYP和单点CCSD（T）水平的全球机器搜索和电子结构计算建立得明显不同。而B <sub> 4 </ sub> O <sub> 5 </ sub>中性簇具有菱形b <sub> 2 </ sub> o <sub> 2 </ sub>核心，B <sub> 4 </ sub> O <sub> 5 </ sub> ？</ sup>阴离子具有硼罗氧化罗醇b <sub> 3 </ sub> O <sub> 3 </ sub>环。一个电子完全改变了潜在的景观。键合分析表明，4π电子计数对于菱形B 2族簇至关重要，与硼罗罗氏环的πxtet相反，其在B <sub> 4 </ sub> o <rings之间的竞争下呈势态和硼罗氧化罗朗之间的竞争。子> 5 </ sub> / b <sub> 4 </ sub> o <sub> 5 </ sub> ？</ sup>簇。提出了基于内在反应坐标计算的菱形对六边形转化的可能途径。阴离子B <sub> 4 </ sub> O <sub> 5 </ sub> ？</ sup>群集，无机苯家族的新成员，是具有自由的最小的b？o物种之一站立硼罗罗罗环，由组成和电子计数统称。 </ 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10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 Da‐Zhi&option=202" target="_blank" rel="nofollow">Li Da‐Zhi;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Feng Lin‐Yan&option=202" target="_blank" rel="nofollow">Feng Lin‐Yan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pei Ling&option=202" target="_blank" rel="nofollow">Pei Ling;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Song Ming‐Zhi&option=202" target="_blank" rel="nofollow">Song Ming‐Zhi;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhang Li‐Juan&option=202" target="_blank" rel="nofollow">Zhang Li‐Juan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Wang Hui&option=202" target="_blank" rel="nofollow">Wang Hui;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhai Hua‐Jin&option=202" target="_blank" rel="nofollow">Zhai Hua‐Jin;</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>College of Chemistry and Chemical EngineeringBinzhou UniversityBinzhou Shandong China;</p> <p>Nanocluster LaboratoryInstitute of Molecular Science Shanxi UniversityTaiyuan China;</p> <p>College of Chemistry and Chemical EngineeringBinzhou UniversityBinzhou Shandong China;</p> <p>College of Chemistry and Chemical EngineeringBinzhou UniversityBinzhou Shandong China;</p> <p>College of Chemistry and Chemical EngineeringBinzhou UniversityBinzhou Shandong China;</p> <p>College of Chemistry and Chemical EngineeringBinzhou UniversityBinzhou Shandong China;</p> <p>Nanocluster LaboratoryInstitute of Molecular Science Shanxi UniversityTaiyuan 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=aromaticity&option=203" rel="nofollow">aromaticity;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=boron oxide clusters&option=203" rel="nofollow">boron oxide clusters;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=boronyl&option=203" rel="nofollow">boronyl;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=boroxol ring&option=203" rel="nofollow">boroxol ring;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=inorganic benzene&option=203" rel="nofollow">inorganic benzene;</a> </p> <div class="translation"> 机译：芳香性;硼氧化物簇;硼氧基;硼罗氧化棒环;无机苯; </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" href="/journal-foreign-detail/0704019755510.html">Structures and bonding of B <sub >4</sub>4 O <sub >5</sub>5 and B <sub >4</sub>4 O <sub >5</sub>5 <sup >?? clusters: Emergence of boroxol ring and competition between rhombic B <sub >2</sub>2 O <sub >2</sub>2 and hexagonal B <sub >3</sub>3 O <sub >3</sub>3 cores</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Li Da‐Zhi&option=202" target="_blank" rel="nofollow" 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Pastor,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Edward Lyman&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Edward Lyman </a> <span>2015</span> </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：含棕榈酰基鞘磷脂的液相有序相中的六角形亚结构和氢键</span> </p> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/open-access_resources_thesis/0100021196420.html">Structures and IR/UV spectra of neutral and ionic phenol-Ar-n cluster isomers (n <= 4): competition between hydrogen bonding and stacking</a> <b>[O] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Schmies Matthias&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Schmies Matthias,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Patzer Alexander&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Patzer Alexander,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Fujii Masaaki&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Fujii Masaaki,</a> <span>2011</span> </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：中性和离子型苯酚-Ar-n团簇异构体（n <= 4）的结构和IR / UV光谱：氢键与堆积之间的竞争</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_truck-logistics_thesis/0201251615957.html">发展物流提升企业核心竞争力——访利群集团董事局主席、总裁徐恭藻</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=陶倩&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 陶倩</a> <span> <a href="/journal-cn-2101/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 物流技术与应用 </a> </span> <span> . 2011</span><span>,第007期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_modern-business_thesis/0201251240603.html">基于波特“菱形理论”的文化企业核心竞争力评价体系</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=邓颖颖&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 邓颖颖</a> <span> <a href="/journal-cn-2098/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 现代商业 </a> </span> <span> . 2015</span><span>,第024期</span> </span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/academic-journal-cn_china-publishing-journal_thesis/0201260224156.html">期刊"核心"身份的出现引发我国科技期刊的不正当竞争--兼议"核心期刊"的科学性</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=宿伯杰&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 宿伯杰</a> <span> <a href="/journal-cn-2515/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中国出版 </a> </span> <span> . 2005</span><span>,第006期</span> </span> </div> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-journal-cn_china-economist_thesis/0201230905593.html">企业核心竞争力与产业结构调整--山东省名牌企业核心竞争力研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张婷婷&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 张婷婷</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=权锡鉴&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,权锡鉴</a> <span> <a href="/journal-cn-1603/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 经济师 </a> </span> <span> . 2004</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_management-observer_thesis/0201283648100.html">市场出现竞争对手预警战略结构:竞争环境,可能性选择及后果:述评</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=柴振荣&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 柴振荣</a> <span> <a href="/journal-cn-1828/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 管理观察 </a> </span> <span> . 1996</span><span>,第011期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-41439_thesis/020222472617.html">基于双层六边形环结构的宽带大角度带阻型频率选择表面</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=XIE Xianyou&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . XIE Xianyou</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=谢先友&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,谢先友</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=FAN Digang&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,FAN Digang</a> <span> <a href="/conference-cn-41439/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 2017 年全国天线年会 </a> <span> <span> . -1</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020311533677.html">从价值链高环介入提升AB外贸公司的核心竞争力</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=洪伟华&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 洪伟华</a> <span> . 2009</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120107541045.html">正六边形与菱形横向交错式蜂窝网格型楼盖结构及其制造方法</a> <b>[P]</b> . <span> 中国专利： CN105040877A </span> <span> . 2015-11-11</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120107597652.html">正六边形与菱形纵向交错式蜂窝网格型楼盖结构及其制造方法</a> <b>[P]</b> . <span> 中国专利： CN105113688A </span> <span> . 2015-12-02</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130487648980.html">Atomic nuclei player with rhombic in cross-section fuel elements arranged in hexagonal rings.</a> <b>[P]</b> . <span> 外国专利： <!-- --> DK119669B </span> <span> . 1971-02-08</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：原子核播放器，菱形横截面中的燃料元件排列成六边形环。 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130419146256.html">Vehicle, has energy absorptance element comprising base body, ring core arranged between ring inner and outer walls, and sandwich structure and/or carrier structure formed by ring inner and outer walls and ring core</a> <b>[P]</b> . <span> 外国专利： <!-- 德国专利： --> DE102012020318A1 </span> <span> . 2013-09-05</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：车辆，具有能量吸收元件，其包括基体，布置在环形内壁和外壁之间的环形芯，以及由环形内壁和外壁与环形芯形成的夹心结构和/或载体结构 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130478496354.html">Extractor for removing rear sprocket cluster of bicycle - has retaining ring on sleeve with hexagonal barrel, and locks onto hub for engagement by spanner</a> <b>[P]</b> . <span> 外国专利： <!-- 法国专利： --> FR2411674B1 </span> <span> . 1980-10-03</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: 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