Conformational Behavior of Simple Furanosides Studied by Optical Rotation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F10%3A00024182" target="_blank" >RIV/60461373:22330/10:00024182 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/10:00343973

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Conformational Behavior of Simple Furanosides Studied by Optical Rotation

Popis výsledku v původním jazyce

Experimental and theoretical specific optical rotations (OR) of anhydro, epithio, and epiminoderivatives of methyl tetrofuranosides in chloroform solutions have been compared and used as a tool for exploring their conformational behavior The potential energy surfaces of these saccharides with reduced flexibility were examined with the density functional theory and the MP2 and CCSD(T) wavefunctions methods Theoretical ORs were obtained by Boltzmann averaging of values calculated for local minima Resultant rotations could be used to assess the quality of the DFT and MP2 relative conformer energies OR values calculated for equilibrium geometries in vacuum were significantly unproved when the solvent was accounted for by a polarizable continuum model and first and diagonal second OR derivatives were used for an anharmonic vibrational averaging The DFT used as a default method reproduced the experimental data fairly well A modified B3LYP functional containing 70% of HF exchange further impr

Název v anglickém jazyce

Conformational Behavior of Simple Furanosides Studied by Optical Rotation

Popis výsledku anglicky

Experimental and theoretical specific optical rotations (OR) of anhydro, epithio, and epiminoderivatives of methyl tetrofuranosides in chloroform solutions have been compared and used as a tool for exploring their conformational behavior The potential energy surfaces of these saccharides with reduced flexibility were examined with the density functional theory and the MP2 and CCSD(T) wavefunctions methods Theoretical ORs were obtained by Boltzmann averaging of values calculated for local minima Resultant rotations could be used to assess the quality of the DFT and MP2 relative conformer energies OR values calculated for equilibrium geometries in vacuum were significantly unproved when the solvent was accounted for by a polarizable continuum model and first and diagonal second OR derivatives were used for an anharmonic vibrational averaging The DFT used as a default method reproduced the experimental data fairly well A modified B3LYP functional containing 70% of HF exchange further impr

Druh

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

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Journal of Computational Chemistry

ISSN

0192-8651

e-ISSN

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Svazek periodika

31

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

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Kód UT WoS článku

000279511200013

EID výsledku v databázi Scopus

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