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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure and Electronic Transitions of C7H4O2+ and C7H5O2+ Ions: Neon Matrix and Theoretical Studies
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Structure and Electronic Transitions of C7H4O2+ and C7H5O2+ Ions: Neon Matrix and Theoretical Studies

机译:C7H4O2 +和C7H5O2 +离子的结构和电子跃迁:氖基和理论研究

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摘要

C7H4O2+ and C7H5O2+ ions and the respective neutrals have been investigated by absorption spectroscopy in neon matrixes following mass selection of ions produced from salicylic acid. Three electronic transitions starting at 649.6, 431.0, and 372.0 nm are detected for C7H4O2+ and assigned on the basis of CASPT2 energies and Franck-Condon simulations as the excitations from the X (2)A '' to the 1 (2)A '', 3 (2)A '', and 3 (2)A '' electronic states of 6-(oxomethylene)-2,4-cyclohexadien-1-one ion (A(+)). Absorptions commencing at 366.4 nm are observed for C7H5O2+ and assigned to the 1 (2)A' <- X (2)A' electronic transition of (2-hydroxyphenyl)-methanone ion (J(+)). Neutralization of J(+) leads to the appearance of four absorption systems attributed to the 4 (2)A '', 3 (2)A '', 2 (2)A '', and 1 (2)A '' <- X (2)A '' transitions of J with origin bands 291.3, 361.2, 393.8, and 461.2 nm.
机译:在对水杨酸产生的离子进行质量选择之后,已通过吸收光谱在氖气基质中研究了C7H4O2 +和C7H5O2 +离子以及相应的中性离子。检测到C7H4O2 +的三个电子跃迁始于649.6、431.0和372.0 nm,并基于CASPT2能量和Franck-Condon模拟将其分配为从X(2)A''到1(2)A''的激发,6-(氧亚甲基)-2,4-环己二烯-1-酮离子(A(+))的3,2(2)A''和3(2)A''电子态。对于C7H5O2 +,观察到在366.4 nm处开始的吸收,并被指定为(2-羟苯基)-甲酮离子(J(+))的1(2)A'-X(2)A'电子跃迁。 J(+)的中和导致出现四个归因于4(2)A'',3(2)A'',2(2)A''和1(2)A''的吸收系统-X(2)A''跃迁J的原始带为291.3、361.2、393.8和461.2 nm。

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