Conjugation paths in monosubstituted 1,2-and 2,3-naphthoquinones

Shahamirian M.; Cyrański M.K.; Krygowski T.M.

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Conjugation paths in monosubstituted 1,2-and 2,3-naphthoquinones

机译：单取代的1,2-和2,3-萘醌中的共轭路径

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Optimization of monosubstituted (X = NO, NO_2, CN, CHO, Me, OMe, OH, NH_2, NHMe, and N(Me)_2) derivatives of 1,2-and 2,3-naphthoquinone by use of B3LYP with the 6-311+G* basis set applying the GAUSSIAN03 program allowed us to analyze the character of interactions between the substituents and the carbonyl groups. It is shown that only one of two carbonyl groups exhibited substantial substituent effect evidenced by regression of the CO bond length and delocalization index, DI(CO) on the Hammett substituent constants, σ_p, with a very high correlation coefficient, whereas the other one did not depend in any substantial way on σ_p. Dependences of conjugation path built up of bonds between substituent and oxygen atoms of carbonyl groups on σ_p, give more acceptable correlations if the number of bonds in the path is even than in cases when they are odd.

机译：使用B3LYP与6一起优化1,2-和2,3-萘醌的单取代（X = NO，NO_2，CN，CHO，Me，OMe，OH，NH_2，NHMe和N（Me）_2）衍生物的优化应用GAUSSIAN03程序的-311 + G *基础集使我们能够分析取代基与羰基之间相互作用的特征。结果表明，两个羰基中只有一个具有显着的取代作用，这是通过CO键长度和离域指数DI（CO）对Hammett取代常数σ_p的回归证明的，具有很高的相关系数，而另一个基本上不依赖于σ_p。 σ_p上取代基与羰基的氧原子之间的键所建立的共轭路径的依赖性，如果路径中的键数为偶数，则比奇数情况下的键合关系更可接受。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第45期|共7页
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Shahamirian M.; Cyrański M.K.; Krygowski T.M.;
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1. Conjugation paths in monosubstituted 1,2-and 2,3-naphthoquinones [J] . Shahamirian M., Cyrański M.K., Krygowski T.M. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第45期

机译：单取代的1,2-和2,3-萘醌中的共轭路径
2. 1,2-and 1,4-Naphthoquinones:general synthesis of benzo[b]naphtho[2,3-di]furan-6,11-diones [J] . Martinez Ana, Estevez Juan C., Estevez Ramon J. Tetrahedron letters: The International Journal for the Rapid Publication of Preliminary Communications in Organic Chemistry . 2000,第14期

机译：1,2-和1,4-萘醌：苯并[b]萘并[2,3-二]呋喃-6,11-二酮的一般合成
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7. Orientation of Non-Native 2-Monosubstituted and 2,3-Disubstituted 1,4-Naphthoquinones in the A1 binding site of PSI and the effect on the rate of electron transfer : an electron paramagnetic resonance spectroscopy study [O] . Brown Sarah Anne E. 2003

机译：psI a1结合位点中非天然2-单取代和2,3-二取代1,4-萘醌的取向及其对电子转移速率的影响：电子顺磁共振光谱研究
8. Pesticide Registration Standard - 2,3-dichloro - 1,4-naphthoquinone (Dichlone) [R] . 1981

机译：农药登记标准 - 2,3-二氯-1,4-萘醌（Dichlone）

Conjugation paths in monosubstituted 1,2-and 2,3-naphthoquinones

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