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Theoretical Investigation of the Key Reaction for the Chemiluminescence of Cypridina Luciferin Analogues

SUN Ying, 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023,State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University,Changchun 130023, P. R. China, REN Ai-Min, MIN Chun-Gang, ZOU Lu-Yi, REN Xue-Feng
2010 Wuli huaxue xuebao  

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Abstract: Aseriesof6鄄aryl鄄2鄄methylimidazo[1,2鄄琢]pyrazin鄄3鄄(7H)鄄ketonebasedderivativesMIPa-MIPd(cypridina luciferinanalogues)wereinvestigatedusingtheB3LYP/6鄄311+G(d,p)method,andwemodeleda6鄄sitereplacement bydifferentsubstituents.Theeffectofdifferentsubstitutionsoncypridinaluciferinanaloguesintheirtransitionfrom anionstofreeradicalswasstudiedbyelectronextractionpotentials(EEP)andnaturalchargepopulationanalysis(NPA)
more » ... MIPb(3鄄indolylas thesubstituent)hadalowerEEPandalargernaturalchargepopulationchangeoccurredattheMIPmoietyinDG whentransitioningfromtheaniontoitsfreeradicalthanintheothersolvents.Wealsoshowedthat3 鄄 indolyl,asa substituent,acceleratedtheluminescentreactionofMIP.
doi:10.3866/pku.whxb20101018 fatcat:njopp3zhobhvtccwnsc55cf3xe
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SUN Ying, 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023,State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University,Changchun 130023, P. R. China, REN Ai-Min, MIN Chun-Gang, ZOU Lu-Yi, REN Xue-Feng. "Theoretical Investigation of the Key Reaction for the Chemiluminescence of Cypridina Luciferin Analogues." Wuli huaxue xuebao 26.10 (2010) 2779-2786