Victor L. Furer, Alexandr E. Vandyukov, Alexander S. Ovsyannikov, Iuliia V. Strelnikova, Artem S. Agarkov, Svetlana E. Solovieva, Igor S. Antipin
{"title":"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","authors":"Victor L. Furer, Alexandr E. Vandyukov, Alexander S. Ovsyannikov, Iuliia V. Strelnikova, Artem S. Agarkov, Svetlana E. Solovieva, Igor S. Antipin","doi":"10.1007/s11224-024-02298-1","DOIUrl":null,"url":null,"abstract":"<div><p>Para-<i>tert</i>-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 <i>TCA1-4</i> were calculated. For the molecules <i>TCA3</i> and <i>TCA4</i>, the most stable conformation is a <i>distorted cone</i> (DC2) with the same imine or phthalimide group orientation, consequently. The least stable conformation is <i>pinched cone</i> (PC). The conformations of molecules <i>TCA2</i>, <i>TCA3</i>, and <i>TCA4</i> are DC1 and DC2, respectively. H-bonds in the molecules <i>TCA1-4</i> alter their supramolecular properties. Ionization energy and dipole moment decrease as monosubstituted thiacalixarene (<i>TCA1</i>) transforms into disubstituted <i>TCA2</i>. 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 <i>TCA4</i> to <i>TCA2</i> is accompanied by an increase in ionization energy, electron affinity, and electrophilicity.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Study of the structure of 1,3-disubstituted thiacalix[4]arenes with phthalimide and imine groups using vibrational and NMR spectroscopy\",\"authors\":\"Victor L. Furer, Alexandr E. Vandyukov, Alexander S. Ovsyannikov, Iuliia V. Strelnikova, Artem S. Agarkov, Svetlana E. Solovieva, Igor S. Antipin\",\"doi\":\"10.1007/s11224-024-02298-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Para-<i>tert</i>-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 <i>TCA1-4</i> were calculated. For the molecules <i>TCA3</i> and <i>TCA4</i>, the most stable conformation is a <i>distorted cone</i> (DC2) with the same imine or phthalimide group orientation, consequently. The least stable conformation is <i>pinched cone</i> (PC). The conformations of molecules <i>TCA2</i>, <i>TCA3</i>, and <i>TCA4</i> are DC1 and DC2, respectively. H-bonds in the molecules <i>TCA1-4</i> alter their supramolecular properties. Ionization energy and dipole moment decrease as monosubstituted thiacalixarene (<i>TCA1</i>) transforms into disubstituted <i>TCA2</i>. 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 <i>TCA4</i> to <i>TCA2</i> is accompanied by an increase in ionization energy, electron affinity, and electrophilicity.</p></div>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-02-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11224-024-02298-1\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-024-02298-1","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.