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dc.contributor.author | Zvereva E. | |
dc.contributor.author | Katsyuba S. | |
dc.contributor.author | Vandyukov A. | |
dc.contributor.author | Chernova A. | |
dc.contributor.author | Kovalenko V. | |
dc.contributor.author | Solovieva S. | |
dc.contributor.author | Antipin I. | |
dc.contributor.author | Konovalov A. | |
dc.date.accessioned | 2018-09-18T20:22:10Z | |
dc.date.available | 2018-09-18T20:22:10Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 1386-1425 | |
dc.identifier.uri | https://dspace.kpfu.ru/xmlui/handle/net/139159 | |
dc.description.abstract | It is demonstrated that dissolution of aminothiacalix[4]arene in chloroform results in transformation of 1,3-alternate conformation, adopted in single-crystal and bulk polycrystalline solids, to the pinched-cone form. This conformer is stabilised by the intramolecular hydrogen bonds of two distal amino-groups acting as H-donors with another two amino moieties that appear as H-acceptors. The H-bonds cause quite small (ca. 10-20 cm-1) red shift of the IR bands of the NH2 stretching vibrations, which suggests rather weak NH⋯N hydrogen bonding. This latter is sufficient to stabilize the pinched-cone conformation in the chloroform solution, but the energy gap between the pinched-cone and other conformations is small, and solid-state intermolecular forces easily overcome it, leading to realisation of the 1,3-alternate conformer. The comparison of the DFT computed and experimental vibrational and NMR spectra demonstrates good quality of present quantum-chemical computations, allows complete interpretation of the spectra and reveals simple IR and NMR spectroscopic markers of the conformers of aminothiacalix[4]arenes. © 2009 Elsevier B.V. All rights reserved. | |
dc.relation.ispartofseries | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | |
dc.subject | Aminothiacalix[4]arenes | |
dc.subject | Conformations | |
dc.subject | DFT | |
dc.subject | Intramolecular hydrogen bonds | |
dc.subject | IR and NMR spectra | |
dc.subject | Solutions | |
dc.title | IR and NMR spectra, intramolecular hydrogen bonding and conformations of para-tert-butyl-aminothiacalix[4]arene in solid state and chloroform solution | |
dc.type | Article | |
dc.relation.ispartofseries-issue | 2 | |
dc.relation.ispartofseries-volume | 75 | |
dc.collection | Публикации сотрудников КФУ | |
dc.relation.startpage | 872 | |
dc.source.id | SCOPUS13861425-2010-75-2-SID73649211065 |