Mechanism of Hydrogen Bond Array Isomerization in Tetrahydroxycalix[4]arene and Tetrahydroxythiacalix[4]arene

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F08%3A00024135" target="_blank" >RIV/00216224:14310/08:00024135 - isvavai.cz</a>

Alternative codes found

RIV/61989592:15310/08:00009958

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Mechanism of Hydrogen Bond Array Isomerization in Tetrahydroxycalix[4]arene and Tetrahydroxythiacalix[4]arene

Original language description

Possible rearrangement mechanisms of hydrogen bond array formed at the lower rim of tetrahydroxycalix[4]arene and tetrahydroxythiacalix[4]arene were studied by means of the density functional theory and RI/MP2 modification of Moller Plesset perturbationtheory. Influence of solvent to height of energy barriers was quantified using the COSMO model of implicit solvent (chloroform). Generally, two types of mechanisms were investigated. The first is represented by synchronous single step jump of all four hydroxyl protons. Pathways of the second mechanism include the rotation of one or more hydroxyl groups around the CArO bond. Theoretical results, in agreement with recently published experimental data (Lang, J. et al. J. Chem. Phys. 2005, 122, 044056), prefer jump mechanism for the methylene bridged calix[4]arene. Concerning the thiacalix[4]arene, results obtained by COSMO as well as RI-MP2 calculations show, that the rotational mechanism is very competitive and it could even be more favor

Czech name

Mechanismus přesmyku řetězce vodíkových vazeb v Tetrahydroxycalix[4]arenu a Tetrahydroxythiacalix[4]arenu

Czech description

Possible rearrangement mechanisms of hydrogen bond array formed at the lower rim of tetrahydroxycalix[4]arene and tetrahydroxythiacalix[4]arene were studied by means of the density functional theory and RI/MP2 modification of Moller Plesset perturbationtheory. Influence of solvent to height of energy barriers was quantified using the COSMO model of implicit solvent (chloroform). Generally, two types of mechanisms were investigated. The first is represented by synchronous single step jump of all four hydroxyl protons. Pathways of the second mechanism include the rotation of one or more hydroxyl groups around the CArO bond. Theoretical results, in agreement with recently published experimental data (Lang, J. et al. J. Chem. Phys. 2005, 122, 044056), prefer jump mechanism for the methylene bridged calix[4]arene. Concerning the thiacalix[4]arene, results obtained by COSMO as well as RI-MP2 calculations show, that the rotational mechanism is very competitive and it could even be more favor

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2008

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

—

Volume of the periodical

112

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

—

UT code for WoS article

000252815100038

EID of the result in the Scopus database

—