ČAJAN, Michal, Pavel LHOTÁK, Jan LANG, Hana DVOŘÁKOVÁ, Ivan STIBOR and Jaroslav KOČA. The conformational behaviour of thiacalix[4]arenes: the pinched cone/pinched cone transition. Journal of the chemical society. Perkin transactions II, Physical organic chemistry. London: Chemical society, 2002, vol. 100, No 1, p. 1922-1929. ISSN 1472-779X.
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Basic information
Original name The conformational behaviour of thiacalix[4]arenes: the pinched cone/pinched cone transition
Authors ČAJAN, Michal (203 Czech Republic), Pavel LHOTÁK (203 Czech Republic), Jan LANG (203 Czech Republic), Hana DVOŘÁKOVÁ (203 Czech Republic), Ivan STIBOR (203 Czech Republic) and Jaroslav KOČA (203 Czech Republic, guarantor).
Edition Journal of the chemical society. Perkin transactions II, Physical organic chemistry, London, Chemical society, 2002, 1472-779X.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10403 Physical chemistry
Country of publisher United Kingdom of Great Britain and Northern Ireland
Confidentiality degree is not subject to a state or trade secret
Impact factor Impact factor: 1.911
RIV identification code RIV/00216224:14310/02:00006564
Organization unit Faculty of Science
Keywords in English calix[4]arene; conformation; transition; DFT
Tags calix[4]arene, conformation, DFT, transition
Changed by Changed by: prof. RNDr. Jaroslav Koča, DrSc., učo 610. Changed: 21/5/2003 15:45.
Abstract
This work is focused on the dynamics and thermodynamics of the pinched cone-pinched cone interconversion of calix[4]arenes. The behaviour of methylene bridged non-substituted tetraalkoxycalix[4]arene and its tetraalkoxythiacalix[4]arene analogue is compared. Energetic and structural changes during this interconversion have been closely studied by HF and DFT quantum chemistry methods in combination with temperature -dependent 1 H NMR spectroscopy. The most important stationary points-minima and transition states on the potential energy surface have been identified and their symmetry and other structural properties have been determined.
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MSM 143100005, plan (intention)Name: Strukturně-funkční vztahy biomolekul a jejich role v metabolismu
Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular Structure-function Relationships and their role in the Metabolism
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