B?H        <sub >b</sub>b        ←:X (X= N, O, P, S, F, Cl, Br) interactions: A density functional study

Saha Bapan; Bhattacharyya Pradip Kr.

摘要

Abstract > Density functional theory calculation on B?H <sub>b</sub> ←:X interaction (X= N, O, P, S, F, Cl, Br) is performed. HOMO energy predicts the feasibility of such complexation. Steric and electronic effects play significant role on geometry of the complexes. Interaction energy suggests that the interaction is moderately strong ( 5.00 kcal mol ?1 ) in nature and the complexes are stable in both gas and solvent phase. Electron donating group on: X facilitates the interaction whereas electron withdrawing group impedes the same. MP2 and CCSD(T) calculations further confirm the suitability of ωB97X‐D and M06‐2X functional for studying such interactions. Dispersive interaction is the primary mode of interaction in stabilizing the complexes. 1 H NMR and IR study are also performed. Thermochemical analysis advocates exothermic nature of complexation. </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”>抽象</ title> >密度泛函理论计算B？h <sub> b </ sub>←：x交互（x = n，o执行P，S，F，CL，BR）。 HOMO能量预测这种络合的可行性。空间和电子效果在复合物的几何形状中起着重要作用。相互作用能量表明，性质中的相互作用性在自然界中适度强（＆ 5.00kcal mol 1），并且复合物在气体和溶剂相中稳定。电子捐赠组ON：X促进相互作用，而电子提取组阻碍了相同。 MP2和CCSD（T）计算进一步证实了ωb97x-d和m06-2x功能来研究这种相互作用的适用性。分散相互作用是稳定复合物时的主要相互作用方式。还进行 1 </ sup> H NMR和IR研究。热化学分析倡导络合的放热性质。 </ 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16期</span><b style="margin: 0 2px;">|</b><span>共15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=Saha Bapan&option=202" target="_blank" rel="nofollow">Saha Bapan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bhattacharyya Pradip Kr.&option=202" target="_blank" rel="nofollow">Bhattacharyya Pradip Kr.;</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 ChemistryArya Vidyapeeth CollegeGuwahati Assam‐781016 India;</p> <p>Department of ChemistryArya Vidyapeeth CollegeGuwahati Assam‐781016 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=B?H b ←:X interaction&option=203" rel="nofollow">B?H b ←:X interaction;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=CCSD(T)&option=203" rel="nofollow">CCSD(T);</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=DFT&option=203" rel="nofollow">DFT;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=MP2&option=203" rel="nofollow">MP2;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=stabilization energy&option=203" rel="nofollow">stabilization energy;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=thermochemical analysis&option=203" rel="nofollow">thermochemical analysis;</a> </p> <div class="translation"> 机译：B？H B←：X相互作用;CCSD（T）;DFT;MP2;稳定能量;热化学分析; 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B?H bb ←:X (X= N, O, P, S, F, Cl, Br) interactions: A density functional study

摘要

B?H _bb ←:X (X= N, O, P, S, F, Cl, Br) interactions: A density functional study