DFT-calculated structure of protonated tetraphenyl p-tert-butylcalix[4]arene tetraketone

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F08%3A00020394" target="_blank" >RIV/60461373:22310/08:00020394 - isvavai.cz</a>
Alternative codes found
RIV/61389013:_____/08:00315473 RIV/60461373:22340/08:00020697 RIV/49777513:23520/08:00500682
Result on the web
—
DOI - Digital Object Identifier
—

Result language
angličtina
Original language name
DFT-calculated structure of protonated tetraphenyl p-tert-butylcalix[4]arene tetraketone
Original language description
Using DFT calculations, two of the most probable structures (A, B) of the tetraphenyl p-tertbutylcalix[4]arene tetraketone H3O+ cationic complex species were derived. The hydroxonium ion H3O?+ placed in the coordination cavity formed by the calix[4]arenelower-rim groups, is bound by strong hydrogen bonds to the phenoxy oxygen atoms of the calix[4]arene ligand (structures A, B) and also to one carbonyl oxygen (structure B).
Czech name
DFT-vypočtená struktura protonizovaného tetrafenyl p-terc-butylcalix[4]arenu tetraketonu
Czech description
Nejpravděpodobnější struktury komplexu tetrafenyl p-terc-butylcalix[4]arenu tetraketonu a byly určeny pomocí DFT výpočtů.ere derived.

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—

Project
<a href="/en/project/1ET400500402" target="_blank" >1ET400500402: Computer modelling of chmical structures for the design of macromolecular systems with new biological, mechanical and electronic properties</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)