The keto→enol photoisomerization of        <i >NN        ‐salicilydenemethylfurylamine: Nonadiabatic ab initio dynamics simulation

Gao Aihua; Wang Meishan

摘要

Abstract > The photoinduced isomerization of cis ‐keto and trans ‐keto isomers in N ‐salicilydenemethylfurylamine has been studied using the surface‐hopping approach at the CASSCF level of theory. After the cis ‐keto or trans ‐keto isomer is excited to S <sub>1</sub> state, the molecule initially moves to a excited‐state local minimum. The torsional motion around relative bonds in the chain drives the molecule to approach a keto‐form conical intersection and then nonadiabatic transition occurs. According to our full‐dimensional dynamics simulations, the trans ‐keto and enol photoproducts are responsible for the photochromic effect of cis ‐keto isomer excited to S <sub>1</sub> state, while no enol isomer was obtained in the photoisomerization of trans keto on excitation. The cis keto to enol and cis keto to trans keto isomerizations are reversible photochemical reactions. It is confirmed that this aromatic Schiff base is a potential molecular switch. Furthermore, the torsion of C?N bond occurs in the radiationless decay of trans ‐keto isomer, while it is completely suppressed by an intramolecular hydrogen bonding interaction in the dynamics of cis ‐keto form. Moreover, the excited‐state lifetime of cis keto is longer than that of trans ‐keto form due to the O···H?N hydrogen bond. </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> > cis </ i> -keto和 Trans </ i> -keto异构体的光导致异构化在 N </ I>中，使用了在CASSCF理论水平的表面跳跃方法研究了-SalicIneDenemethylylamine。在 CIS </ i> -ketO或转酮后，酮异构体激发至 s </ i> 1 </ sub>状态，分子最初移动到兴奋状态的地方最低限度。链条中的相对键周围的扭转运动驱动分子以接近酮形式的锥形交叉点，然后发生非抗动性转变。根据我们的全尺寸动力学模拟， Trans </ i> -keto和Enol Photoproducts负责 CIS的光致变色效果 - 酮异构体激发至 S </ i > <亚> 1 </ sub>状态，而在激发上的keTo的光异构化中没有获得烯醇异构体。将 CIS </ i> KETO至ENOL和<I> CIS </ I> KETO至 Trans </ I> Keto异构化是可逆的光化学反应。确认该芳香族席氏底座是潜在的分子开关。此外，在<I>反式</ i> - 酮异构体的辐射衰减中，发生C的扭转键，而通过 CIS的动态中的分子内氢键相互作用完全抑制它-Keto形式。此外， CIS </ i> keTo的激发态寿命长于反式</ i> -keto形式的寿命长度，由于O ......氢键。 </ 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=Gao Aihua&option=202" target="_blank" rel="nofollow">Gao Aihua;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Wang Meishan&option=202" target="_blank" rel="nofollow">Wang Meishan;</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>School of Physics and Optoelectronic EngineeringLudong UniversityYantai 264025 China;</p> <p>School of Physics and Optoelectronic EngineeringLudong UniversityYantai 264025 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=aromatic Schiff base&option=203" rel="nofollow">aromatic Schiff base;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=conical intersection&option=203" rel="nofollow">conical intersection;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=dynamics simulations&option=203" rel="nofollow">dynamics simulations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=keto‐enol photoisomerization&option=203" rel="nofollow">keto‐enol photoisomerization;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhu–Nakamura theory&option=203" rel="nofollow">Zhu–Nakamura theory;</a> </p> <div class="translation"> 机译：芳香席夫基地;锥形交叉路口;动态模拟;keto-enol photoisomerization;zhu-nakamura理论; 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class="tuijian_auth tuijian_authcolor"> . 尹安琴</a> <span> . 2009</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120104352145.html">通过马烯雌(甾)酮的酸性异构化得到马烯雌(甾)酮双键异构物</a> <b>[P]</b> . <span> 中国专利： CN1149298A </span> <span> . 1997-05-07</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061201099306.html">通过使用细菌ω-转氨酶光学拆分外消旋胺混合物制备光学活性N-保护的3-氨基吡咯烷或光学活性N-保护的3-氨基哌啶以及相应的酮</a> <b>[P]</b> . <span> 中国专利： CN101512005B </span> <span> . 2013.01.02</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130500823094.html">METHODS AND SYSTEMS FOR QUANTUM COMPUTING ENABLED MOLECULAR AB INITIO SIMULATIONS USING QUANTUM-CLASSICAL COMPUTING HARDWARE</a> <b>[P]</b> . <span> 外国专利：  EP3718060A4 </span> <span> . 2021-10-13</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: 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The keto→enol photoisomerization of NN ‐salicilydenemethylfurylamine: Nonadiabatic ab initio dynamics simulation

摘要