利用振动光谱和核磁共振光谱研究带有邻苯二甲酰亚胺和亚胺基团的 1,3 二甲基硫杂六[4]炔的结构

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Victor L. Furer, Alexandr E. Vandyukov, Alexander S. Ovsyannikov, Iuliia V. Strelnikova, Artem S. Agarkov, Svetlana E. Solovieva, Igor S. Antipin
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引用次数: 0

摘要

摘要 从结构和光谱的角度研究了具有单取代和远端取代官能团的对叔丁基硫杂[4]苯亚胺。通过比较这些化合物的振动光谱和核磁共振光谱,可以研究它们的结构和 H 键。对分子 TCA1-4 的几种构象的光谱进行了计算。对于分子 TCA3 和 TCA4 而言,最稳定的构象是具有相同的亚胺或邻苯二甲酰亚胺基团取向的变形锥体(DC2)。最不稳定的构象是捏合锥(PC)。分子 TCA2、TCA3 和 TCA4 的构象分别为 DC1 和 DC2。分子 TCA1-4 中的氢键改变了它们的超分子特性。当单取代的硫杂蒽 (TCA1) 转化为二取代的 TCA2 时,电离能和偶极矩都会降低。在这种情况下,柔软度、亲电性、化学势和电子亲和力都会增加。从 TCA4 到 TCA2,二取代的噻卡利克斯烯中亚甲基数目的增加伴随着电离能、电子亲和力和亲电性的增加。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Study of the structure of 1,3-disubstituted thiacalix[4]arenes with phthalimide and imine groups using vibrational and NMR spectroscopy

Study of the structure of 1,3-disubstituted thiacalix[4]arenes with phthalimide and imine groups using vibrational and NMR spectroscopy

Para-tert-butylthiacalix[4]arenimines with mono- and distally substituted functional groups have been examined in terms of their structure and spectra. The structure and H-bonds of these compounds can be studied by comparing their vibrational and NMR spectra. The spectra of several conformations of the molecules TCA1-4 were calculated. For the molecules TCA3 and TCA4, the most stable conformation is a distorted cone (DC2) with the same imine or phthalimide group orientation, consequently. The least stable conformation is pinched cone (PC). The conformations of molecules TCA2, TCA3, and TCA4 are DC1 and DC2, respectively. H-bonds in the molecules TCA1-4 alter their supramolecular properties. Ionization energy and dipole moment decrease as monosubstituted thiacalixarene (TCA1) transforms into disubstituted TCA2. In this instance, there is an increase in softness, electrophilicity, chemical potential, and electron affinity. An increase in the number of methylene groups in disubstituted thiacalixarenes from TCA4 to TCA2 is accompanied by an increase in ionization energy, electron affinity, and electrophilicity.

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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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