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首页> 外文期刊>Journal of Physical Organic Chemistry >Density functional theoretical studies on photoswitching and charge migration dynamics of thio and selenoureidopeptides
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Density functional theoretical studies on photoswitching and charge migration dynamics of thio and selenoureidopeptides

机译：硫代和硒的光学和电荷迁移动态的密度功能性理论研究

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Abstract > Density functional theoretical calculations have been performed to investigate the changes in electronic structure at ground and excited states of ureidopeptides on substitution with higher chalcogens like sulphur and selenium for oxygen. This replacement results in a reduced preference towards the intramolecular hydrogen bonding interaction, thus linear conformers are found to be stable at both states. Nevertheless, conformational switching observed during this process is mainly due to n to π* transition that leads to the dihedral angle ω change from trans to cis with a rotational barrier of 10 to 17 kcal mol ‐1 . The computed barrier is lesser than that reported for oxopeptides (20?kcal mol ‐1 ). And, the hole migration dynamics after immediate ionization illustrates that the hole originated at ureido end evolves in time (2?4?fs) while the hole generated at the carboxylate end will not evolve as reported for ureidopeptides. The usage of these candidates as photoswitches has also been explored. </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> >密度函数理论计算已经进行了研究地面和兴奋状态的电子结构变化ureidopeptides对氧化硫和硒等硫化物的含量替代。这种替换导致朝向分子内氢键相互作用的偏好降低，因此发现线性化蜂箱在两种状态下是稳定的。然而，在该过程期间观察到的构象切换主要是由于N到π*过渡，这导致从反式到CI的二对面角ω变化，旋转屏障为10至17千卡-1 -1 -1 / sup>。计算的屏障比氧砍肽（20≤kcalmol -1 / sop>）较小。并且，立即电离后的空穴迁移动态示出了源于Ureido的孔的时间（2？4？FS）在羧酸盐端产生的孔中不发化，而是如ureidopeptips报道的那样进化。也探讨了这些候选人的用法也被探索了。 </ 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-35546/'>《Journal of Physical Organic Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2017年第12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=Joy Sherin&option=202" target="_blank" rel="nofollow">Joy Sherin;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sureshbabu Vommina V&option=202" target="_blank" rel="nofollow">Sureshbabu Vommina V;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Periyasamy Ganga&option=202" target="_blank" rel="nofollow">Periyasamy Ganga;</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 ChemistryBangalore UniversityBangalore Karnataka India;</p> <p>Department of ChemistryBangalore UniversityBangalore Karnataka India;</p> <p>Department of ChemistryBangalore UniversityBangalore Karnataka 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/4796.html" title="有机化学一般性问题">有机化学一般性问题;</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=charge transfer&option=203" rel="nofollow">charge transfer;</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=photoswitch&option=203" rel="nofollow">photoswitch;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=selenoureidopeptides&option=203" rel="nofollow">selenoureidopeptides;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=thioureidopeptides&option=203" rel="nofollow">thioureidopeptides;</a> </p> <div class="translation"> 机译：电荷转移;DFT;Photoswitch;Selenoureidopeptips;硫代肽; </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 > 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auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：结合分子的布置，例如可用于荧光显微镜研究，包括以固定的密度排列在固体支持物上的单个官能团或多个相同的官能团 </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('0704025793646','4',7,2,1,'',this,24)" class="delivery" prompt="010401" title="通过人工服务将文献原文发送至邮箱" >获取原文</div> <div class="journalsub-pop-up" style="display: none"> <div class="journal-sub"> <h2>期刊订阅</h2> <img src="https://cdn.zhangqiaokeyan.com/img/loginclose.png" alt="" onclick="$('.journalsub-pop-up').hide()"> <p class="pardon">抱歉，该期刊暂不可订阅，敬请期待！</p> <p 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