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.

Základní údaje

Originální název

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

Autoři

ČAJAN, Michal (203 Česká republika), Pavel LHOTÁK (203 Česká republika), Jan LANG (203 Česká republika), Hana DVOŘÁKOVÁ (203 Česká republika), Ivan STIBOR (203 Česká republika) a Jaroslav KOČA (203 Česká republika, garant)

Vydání

Journal of the chemical society. Perkin transactions II, Physical organic chemistry, London, Chemical society, 2002, 1472-779X

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 1.911

Kód RIV

RIV/00216224:14310/02:00006564

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

calix[4]arene; conformation; transition; DFT

Štítky

calix[4]arene, conformation, DFT, transition

Změněno: 21. 5. 2003 15:45, prof. RNDr. Jaroslav Koča, DrSc.

Anotace

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.

Návaznosti

MSM 143100005, záměr

Název: Strukturně-funkční vztahy biomolekul a jejich role v metabolismu

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Strukturně-funkční vztahy biomolekul a jejich role v metabolismu

Citovat

ČAJAN, Michal, Pavel LHOTÁK, Jan LANG, Hana DVOŘÁKOVÁ, Ivan STIBOR a 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, roč. 100, č. 1, s. 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 a 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, roč.~100, č.~1, s.~1922-1929. ISSN~1472-779X.

Podrobný výpis o publikaci