Computational study on the molecular conformations of phenolic compounds
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DOI: 10.1007/s11224-017-1017-9
Abstract: The study of the conformation of eight phenolic compounds (i.e. phenol, guaiacol, syringol, pyrocatechol, o-, m-, p-cresol and vanillin) was carried out using B3LYP (Becke, 3-parameter, Lee-Yan-Parr) method and cc-pVTZ (correlation consistent polarized polarisation Valence… read more here.
Keywords: study molecular; computational study; study; molecular conformations ... See more keywords
Nonequilibrium Molecular Conformations in Polymer Self-Consistent Field Theory
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DOI: 10.1021/acs.macromol.0c02002
Abstract: The morphology of a multicomponent polymer melt within Self-Consistent Field Theory (SCFT) is completely characterized by the spatial density distribution of the components. SCFT therefore assumes that the molecular conformations are fast variables that adopt… read more here.
Keywords: molecular conformations; field theory; consistent field; self consistent ... See more keywords
Two-dimensional electronic spectroscopy as a tool for tracking molecular conformations in DNA/RNA aggregates.
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DOI: 10.1039/c7fd00201g
Abstract: A computational strategy to simulate two-dimensional electronic spectra (2DES) is introduced, which allows us to analyse ground state dynamics and to sample and measure different conformations attained by flexible molecular systems in solution. An explicit… read more here.
Keywords: dimensional electronic; two dimensional; dna rna; spectroscopy ... See more keywords
Three closely related 4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridines: synthesis, molecular conformations and hydrogen bonding in zero, one and two dimensions.
Sign Up to like & getrecommendations! Published in 2017 at "Acta crystallographica. Section C, Structural chemistry"
DOI: 10.1107/s205322961700273x
Abstract: In each of 1-(4-fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C21H19F4N3O2S, (I), 1-(4-chlorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C21H19ClF3N3O2S, (II), and 1-(3-methylphenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine, C22H22F3N3O2S, (III), the reduced pyridine ring adopts a half-chair conformation with the methylsulfonyl substituent occupying an equatorial site. Although compounds (I) and (II) are… read more here.
Keywords: methylsulfonyl; tetrahydro; trifluoromethyl; tetrahydro pyrazolo ... See more keywords