Conformational Behavior of Simple Furanosides Studied by Optical Rotation
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61388963:_____/10:00343973
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
Conformational Behavior of Simple Furanosides Studied by Optical Rotation
Original language description
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
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
—
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Computational Chemistry
ISSN
0192-8651
e-ISSN
—
Volume of the periodical
31
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
—
UT code for WoS article
000279511200013
EID of the result in the Scopus database
—