The conformational behaviour of thiacalix[4]arenes: the pinched
cone/pinched cone transition

J 2002

The conformational behaviour of thiacalix[4]arenes: the pinched cone/pinched cone transition

ČAJAN, Michal, Pavel LHOTÁK, Jan LANG, Hana DVOŘÁKOVÁ, Ivan STIBOR et. al.

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

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United Kingdom of Great Britain and Northern Ireland

Confidentiality degree

není předmětem státního či obchodního tajemství

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

Abstract

V originále

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.

Links

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

Citovat

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.

@article{406062,
   author = {Čajan, Michal and Lhoták, Pavel and Lang, Jan and Dvořáková, Hana and Stibor, Ivan and Koča, Jaroslav},
   article_location = {London},
   article_number = {1},
   keywords = {calix[4]arene; conformation; transition; DFT},
   language = {eng},
   issn = {1472-779X},
   journal = {Journal of the chemical society. Perkin transactions II, Physical organic chemistry},
   title = {The conformational behaviour of thiacalix[4]arenes: the pinched cone/pinched cone transition},
   volume = {100},
   year = {2002}
}

TY  - JOUR
ID  - 406062
AU  - Čajan, Michal - Lhoták, Pavel - Lang, Jan - Dvořáková, Hana - Stibor, Ivan - Koča, Jaroslav
PY  - 2002
TI  - The conformational behaviour of thiacalix[4]arenes: the pinched cone/pinched cone transition
JF  - Journal of the chemical society. Perkin transactions II, Physical organic chemistry
VL  - 100
IS  - 1
SP  - 1922
EP  - 1922
PB  - Chemical society
SN  - 1472779X
KW  - calix[4]arene
KW  - conformation
KW  - transition
KW  - DFT
N2  - 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.
ER  -

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. \textit{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.

Detailed Information on Publication Record