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首页> 外文期刊>Bulletin of the Chemical Society of Japan >Picosecond Infrared Spectra and Structure of Locally Excited and Charge Transfer Excited States of Isotope-Labeled 4-(Dimethylamino)benzonitriles
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Picosecond Infrared Spectra and Structure of Locally Excited and Charge Transfer Excited States of Isotope-Labeled 4-(Dimethylamino)benzonitriles

机译：皮秒红外光谱和同位素标记的4-（二甲氨基）苄腈的局部激发态和电荷转移激发态的结构

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摘要

Infrared spectra of the ground, charge transfer (CT), and locally excited (LE) states of isotope-labeled 4-(dimethylamino)benzonitriles (DMABNs) in the region between 1700 and 900 cm~(-1) are reported. The isotopomers measured are normal DMABN, NC-C_6H_4-~(15)NMe_2 (dimethylamino nitrogen labeled DMABN), and NC-C_6H_2D_2-NMe_2 (3,5-dideterated DMABN). The infrared spectrum of the excited CT state of DMABN-d_2 is consistent with the previous band assignments for normal DMABN and DMABNs isotopically labeled on dimethylamino group. For the LE state of normal DMABN, three bands are observed at 1481, 1415, and 1399 cm~(-1). this is in contrast with a previously reported transient infrared spectrum, where positions of bands due to the transient do not shift from the ground state ones. The band at ca. 1481 cm~(-1) is observed for normal and ~(15)N labeled DMABN, but not for DMABN-d_2. Except for this point, the band positions are almost identical for the three isotope-labeled species. the vibrational transitions observed at ca. 1415 and 1398 cm~(-1) are hence attributed to modes with atomic displacements localized on methyl groups and/or the part of the benzonitrile moiety adjacent to the cyano group or the cyano group itself. Quantum chemical calculations of the vibrational spectra for the CT and LE states of DMABN at present do not correctly reproduce the experimental spectra, which means that more accurate calculations are needed for a reliable analysis of these spectra.
机译：报道了在1700至900 cm〜（-1）之间的同位素标记的4-（二甲氨基）苄腈（DMABNs）的地面红外光谱，电荷转移（CT）和局部激发（LE）状态。测得的同功异构体为正常的DMABN，NC-C_6​​H_4-〜（15）NMe_2（二甲基氨基氮标记的DMABN）和NC-C_6​​H_2D_2-NMe_2（3,5-终止的DMABN）。 DMABN-d_2的CT激发态的红外光谱与以前在正常的DMABN和同位素标记在二甲氨基上的DMABN的谱带分配一致。对于正常DMABN的LE状态，在1481、1415和1399 cm〜（-1）处观察到三个频带。这与先前报道的瞬态红外光谱相反，在瞬态红外光谱中，由于瞬态引起的频带位置不会偏离基态。乐队在。对于标记为DMABN的正常和〜（15）N，观察到1481 cm〜（-1），但对于DMABN-d_2则没有。除了这一点，三个同位素标记的物种的谱带位置几乎相同。大约在。因此，将1415和1398 cm-1（-1）归因于原子位移位于甲基和/或与氰基或氰基本身相邻的部分苄腈部分的原子位移的模式。目前，DMABN的CT和LE态的振动光谱的量子化学计算不能正确地再现实验光谱，这意味着需要更准确的计算才能可靠地分析这些光谱。

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