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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Triplet state dipole moments of aminobenzonitriles
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Triplet state dipole moments of aminobenzonitriles

机译：氨基苄腈的三重态偶极矩

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摘要

The triplet state dipole moments mu(T) of a series of 4-amino- and 3-aminobenzonitriles in cyclohexane, benzene, and 1,4-dioxane are recalculated from previously published [J. Phys. Chem. 1992, 96, 108091 time-resolved microwave conductivity data, on the basis of newly measured intersystem crossing yields. For 4-(dimethylamino)benzonitrile (DMABN), the following values are now determined for mu(T): 8.3 D (cyclohexane), 8.9 D (benzene), and 9.7 D (1,4-dioxane), as compared with the previously reported dipole moment of 12 D for the first and the last solvent. With the other aminobenzonitriles, similar mu(T) data are obtained, between 6.9 D for 4-aminobenzonitrile (ABN) in n-hexane and 10.0 D for 4-(di-n-decylamino)benzonitrile (DDABN) in 1,4-dioxane. The increase of mu(T) observed for all aminobenzonitriles when going from cyclohexane via benzene to 1,4-dioxane may indicate that their triplet dipole moments become larger with increasing solvent polarity. The present p(T) of DMABN, between 8.3 and 9.7 D, although larger than the ground state dipole moment,mu(0) of 6.6 D, is somewhat smaller than that of the locally excited (LE) state (9.9 D) but considerably smaller than the dipole moment of the intramolecular charge transfer (ICT) state (17 D). By comparing these mu(X) data with the frequency (nu) over tilde (C N) of the cyano vibration in each state, it appears that at least for DMABN in the triplet state (nu) over tilde (C N) is not a reliable indication of the extent of charge transfer as compared with the other states So, LE, and ICT.
机译：从先前发表的文献重新计算了一系列4-氨基-和3-氨基苄腈在环己烷，苯和1,4-二恶烷中的三重态偶极矩mu（T）。物理化学1992、96、108091时间分辨的微波电导率数据，基于新测得的系统间交叉产率。对于4-（二甲基氨基）苄腈（DMABN），现在确定mu（T）的以下值：与D（环己烷）相比，8.3 D（环己烷），8.9 D（苯）和9.7 D（1,4-二恶烷）。先前报道的第一种和最后一种溶剂的偶极矩为12D。使用其他氨基苯甲腈，可获得相似的mu（T）数据，正己烷中的4-氨基苯甲腈（ABN）的6.9 D和1，-4-中的4-（二正癸基氨基）苯甲腈（DDABN）的10.0 D二恶烷。从环己烷经苯变为1,4-二恶烷时，观察到的所有氨基苄腈的mu（T）均增加，这表明它们的三重态偶极矩随溶剂极性的增加而变大。当前的DMABN的p（T）在8.3至9.7 D之间，尽管大于基态偶极矩mu（0）为6.6 D，但比局部激发（LE）状态（9.9 D）小一些，但远小于分子内电荷转移（ICT）状态（17 D）的偶极矩。通过将这些mu（X）数据与每个状态下氰基振动的波浪线（CN）的波浪线（CN）上的频率（nu）进行比较，似乎至少对于在波浪线（CN）上的三重态（nu）的DMABN是不可靠的与其他状态So，LE和ICT相比，表明电荷转移的程度。

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