Určení molekulární struktury v roztoku pomocí spektroskopie vibračního cirkulárního dichroismu: supramolekulární tetramér S-2,2´-dimetyl-bifenyl-6,6'- dikarboxylové kyseliny

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F05%3A00014764" target="_blank" >RIV/60461373:22340/05:00014764 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Determination of molecular structure in solution using vibrational circular dichroism spectroscopy: The supramolecular tetramer of S-2,2'-dimethyl-6,6'-dicarboxylic acid

Popis výsledku v původním jazyce

The Infrared (IR) and Vibrational Circular Dichroism (VCD) spectra of S-2,2'-dimethyl-biphenyl-6,6'-dicarboxylic acid, S-1, in CDCl3 solution are concentration-dependent, showing that oligomerization occurs with increasing concentration. DFT calculationssupport the conclusion that the oligomer formed is the cyclic tetramer (S-1)4, in which S-1 monomers are linked by hydrogen(H)-bonded (COOH)2 moieties. Due to the existence of two inequivalent tautomeric conformations of each (COOH)2 moiety, six inequivalent conformations of (S-1)4 are possible. B3LYP/6-31G* DFT calculations predict that the conformation "aaab", possessing three equivalent (COOH)2 conformations, a, and one tautomeric conformation, b, has the lowest free energy. B3LYP/6-31G* IR and VCDspectra vary substantially with conformation. The B3LYP/6-31G* IR and VCD spectra of the C=O stretch modes of "aaab" are in excellent agreement with the experimental spectra, while those of all other conformations exhi

Název v anglickém jazyce

Determination of molecular structure in solution using vibrational circular dichroism spectroscopy: The supramolecular tetramer of S-2,2'-dimethyl-6,6'-dicarboxylic acid

Popis výsledku anglicky

The Infrared (IR) and Vibrational Circular Dichroism (VCD) spectra of S-2,2'-dimethyl-biphenyl-6,6'-dicarboxylic acid, S-1, in CDCl3 solution are concentration-dependent, showing that oligomerization occurs with increasing concentration. DFT calculationssupport the conclusion that the oligomer formed is the cyclic tetramer (S-1)4, in which S-1 monomers are linked by hydrogen(H)-bonded (COOH)2 moieties. Due to the existence of two inequivalent tautomeric conformations of each (COOH)2 moiety, six inequivalent conformations of (S-1)4 are possible. B3LYP/6-31G* DFT calculations predict that the conformation "aaab", possessing three equivalent (COOH)2 conformations, a, and one tautomeric conformation, b, has the lowest free energy. B3LYP/6-31G* IR and VCDspectra vary substantially with conformation. The B3LYP/6-31G* IR and VCD spectra of the C=O stretch modes of "aaab" are in excellent agreement with the experimental spectra, while those of all other conformations exhi

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CB - Analytická chemie, separace

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2005

Kód důvěrnosti údajů

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

Název periodika

Journal American Chem.Society

ISSN

0002-7863

e-ISSN

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Svazek periodika

127

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

6700-6711

Kód UT WoS článku

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EID výsledku v databázi Scopus

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