吉林大学学报（理学版）2019，Vol.57Issue(3)：679-683,5.DOI:10.13413／j.cnki.jdxblxb.2018313
2-氨基-3-苯并恶唑喹啉水复合物激发态分子内与分子间质子转移的竞争机理
CompetitiveMechanismofIntramolecularandIntermolecular ProtonTransferof2-Amino-3-(2′-benzoxazolyl)-quinoline WaterComplexinExcitedState
摘要
Abstract
Weinvestigatedthecompetition mechanism ofintramolecularandintermolecularproton transferof2-amino-3-(2′-benzoxazolyl)-quinoline-H2O (ABO-H2O)watercomplexintheexcited statesbymeansofthedensityfunctionaltheoryandtime-dependentdensityfunctionaltheory.The resultsshowthatthereisanintramolecularhydrogenbondandtwointermolecularhydrogenbondsin theABO-H2Ocomplex.Whenthecomplexinthegroundstateisexcitedtothefirstelectronexcited state,only a 34.157 kJ／mol energy barrier is needed for the ABO-H2O complex to occur intramolecularprotontransferreaction.Thereisa63.585kJ／molenergybarrierintheintermolecular doubleprotontransferprocessoftheABO-H2Ocomplexintheexcitedstate.Thereisacompetitive mechanismforintramolecularandintermolecularprotontransferprocessesoftheABO-H2Ocomplex inthefirstelectronexcitedstate.Theexcitedstateintramolecularprotontransferprocessis more likelytotakeplacefortheABO-H2Ocomplex.关键词
氢键/激发态/分子内质子转移/分子间质子转移Key words
hydrogen bond/excited state/intramolecular proton transfer/intermolecular proton transfer分类
化学化工引用本文复制引用
王野,辛春雨..2-氨基-3-苯并恶唑喹啉水复合物激发态分子内与分子间质子转移的竞争机理[J].吉林大学学报（理学版）,2019,57(3):679-683,5.基金项目
国家自然科学基金(批准号:11647004)和吉林省教育厅"十三五"科学技术研究项目(批准号:吉教科合字[JJKH20190618KJ]). （批准号:11647004）
