WFRF:(Xie Yongshu)
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- Baryshnikov, Gleb V.KTH,Teoretisk kemi och biologi (author)
Computational study of aromaticity, H-1 NMR spectra and intermolecular interactions of twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives
- Article/chapterEnglish2019
Publisher, publication year, extent ...
- 2019
- ROYAL SOC CHEMISTRY,2019
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:kth-267172
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-267172URI
- https://doi.org/10.1039/c9cp04819gDOI
Supplementary language notes
- Language:English
- Summary in:English
Part of subdatabase
- SwePubSwePub
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Notes
- QC 20200204
- The recently synthesized twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives have been studied computationally. Gauge-including magnetically induced current calculations predict a global nonaromatic character of the initial thia-norhexaphyrin due to the highly-twisted conformation of the macrocycle. Upon the oxidation of the thia-norhexaphyrin four multiply annulated polypyrrolic aromatic macrocycles are formed for which the global aromatic character is confirmed in agreement with experimentally measured H-1 NMR spectra. The calculation of the proton chemical shifts for the studied compounds by direct comparison with the tetramethylsilane standard leads to a significant mean absolute error. At the same time a linear regression procedure for the two selected groups of protons (CH and NH protons) provides much better values of calculated chemical shifts and tight correlation with experiment. The separate consideration of NH protons is motivated by the numerous intermolecular hydrogen bonds in which the protons are involved, which induce considerable upfield shifts, leading to a significant underestimation of the corresponding chemical shifts. Such a selected correlation can be used for accurate estimation of proton chemical shifts of the related porphyrinoids. Bader's theory of Atoms in Molecules has been applied for the studied twisted thia-norhexaphyrin and its multiply annulated polypyrrolic derivatives to characterize intramolecular H-bonds and other non-covalent interactions.
Subject headings and genre
- NATURVETENSKAP Kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences hsv//eng
Added entries (persons, corporate bodies, meetings, titles ...)
- Valiev, Rashid R.Natl Res Tomsk Polytech Univ, Res Sch Chem & Appl Biomed Sci, Lenin Ave 30, Tomsk 634050, Russia.;Univ Helsinki, Dept Chem, FIN-00014 Helsinki, Finland.(Swepub:kth)u1419ccr (author)
- Li, QizhaoEast China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat & Joint Int Res Lab Precis Chem &, Shanghai 200237, Peoples R China. (author)
- Li, ChengjieEast China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat & Joint Int Res Lab Precis Chem &, Shanghai 200237, Peoples R China. (author)
- Xie, YongshuEast China Univ Sci & Technol, Sch Chem & Mol Engn, Key Lab Adv Mat & Joint Int Res Lab Precis Chem &, Shanghai 200237, Peoples R China. (author)
- Ågren, HansKTH,Teoretisk kemi och biologi(Swepub:kth)u1l2s96v (author)
- KTHTeoretisk kemi och biologi (creator_code:org_t)
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- In:Physical Chemistry, Chemical Physics - PCCP: ROYAL SOC CHEMISTRY21:45, s. 25334-253431463-90761463-9084
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