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- W903508724 abstract "用密度泛函理论（DFT）B3PW91／6．31G＊＊方法研究了鲁米诺一二甲亚砜一氢氧化钠化学发光反应体系中反应物、中间体和产物的分子结构和振动频率，用B3PW91／6-311＋G（3df,2p）方法获得反应能量以及用时间相关（Time Dependent．TD）的B3PW91／6-311＋G（3df,2p）方法进行电子激发能态分析,研究结果支持了下列化学发光反应通道：LH2（^1A）＋OH^-→LH2·OH^-→（^A）→LH^-（^1A）→L^-（^2A）→TS1（^3A）→LO2^2-（^3A）→TS2（^3A）→AP^2＋（？^3A）→AP^2-（X^3A）＋hv，最后即AP^2-回到基态发光；或AP^2-（？^3A）→AP^2-（？^1A）→AP^2-（a^1A）＋hv，即激发态势能面交叉后的单重态跃迁发光．它们在可见光区域主要有400-460和500-530nm的强吸收谱带，与实验结果符合．研究还表明，质子化的鲁米诺能量将大幅度降低，说明酸性溶液导致鲁米诺的反应活性降低，从理论上解释了鲁米诺化学发光体系的溶液须呈碱性，pH值影响发光反应的实验事实．" @default.
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- W903508724 date "2006-10-14" @default.
- W903508724 modified "2023-09-23" @default.
- W903508724 title "鲁米诺-二甲亚砜-氢氧化钠体系化学发光机理的理论研究" @default.
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