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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Isoselenocyanates versus Isothiocyanates and Isocyanates
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Isoselenocyanates versus Isothiocyanates and Isocyanates

机译：异氨苯胺与异硫氰酸酯和异氰酸酯

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摘要

Alkyl and aryl isoselenocyanates are well known intermediates in the synthesis of various organoselenium compounds, but the knowledge of the physicochemical properties of simple unsaturated derivatives is still fragmentary. Vinyl-, 2-propenyl-, and cyclopropyl isoselenocyanates have been prepared by reaction of selenium in powder with the corresponding isocyanides. The isoselenocyanates of this series, with a variable distance between the N═C═Se group and the unsaturated or pseudounsaturated group, have been studied by UV-photoelectron spectroscopy and quantum-chemical calculations. For each of these three isoselenocyanates, the exploration of conformers and geometrical optimization always converge toward only one local minimum. The vinyl and cyclopropyl derivatives are characterized by similar order of magnitude of interactions between the NCSe group and the substituent, while for allylic compound two noninteracting moieties should be considered. The same conclusions were obtained for vinylic and cyclopropylic sulfur and oxygen derivatives. Thus the type and extent of interactions between the N═C═X (X = O, S, Se) group and an unsaturated (vinyl, allyl, or cyclopropyl) moiety are now clarified.
机译：烷基和芳基异糖烯氰酸酯是众所周知的各种有机烯化合物的合成中的中间体，但是简单不饱和衍生物的物理化学性质的知识仍然是零碎的。通过用相应的异氰酸酯反应硒在粉末中硒的反应制备乙烯基 - ，2-丙基 - 和环丙基异溶胶酸酯。通过UV - 光电子光谱和量子化学计算，已经研究了该系列的异糖烯氰酸酯，具有N═C═SE组和不饱和或假核饱和基团之间的可变距离。对于这三种三糖蛋白氰酸酯中的每一个，锥体和几何优化的探索始终升级为一个局部最小值。乙烯基和环丙基衍生物的特征在于NCSE组和取代基之间的相互作用的大小的类似的命令，而对于烯丙基化合物2层非相互作用的部分应该被考虑。为乙烯基和环丙基硫和氧衍生物获得相同的结论。因此，现在阐明了N═C═X（X = O，S，Se）基团和不饱和（乙烯基，烯丙基或环丙基）部分之间的相互作用的类型和程度。

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