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 |
|