Results 31 to 40 of about 124,244 (129)
Energetics of Electron Pairs in Electrophilic Aromatic Substitutions
Molecules, 2021 The interacting quantum atoms approach (IQA) as applied to the electron-pair exhaustive partition of real space induced by the electron localization function (ELF) is used to examine candidate energetic descriptors to rationalize substituent effects in ...
Julen Munárriz +3 more
doaj +1 more source
(E)-3-Heteroarylidenechroman-4-ones as potent and selective monoamine oxidase-B inhibitors [PDF]
, 2016 A series of (E)-3-heteroarylidenechroman-4-ones (1a-r) was designed, synthesized and investigated in vitro for their ability to inhibit the enzymatic activity of both human monoamine oxidase (hMAO) isoforms, hMAO-A and hMAO-B.
Alcaro, Stefano +6 more
core +1 more source
Molecules, 2017 Three computational methods (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp) were used to study the effect of substitution on the potential energy surfaces of RTl≡PR (R = F, OH, H, CH3, SiH3, SiMe(SitBu3)2, SiiPrDis2, Tbt (=C6H2-2,4,6-(CH(SiMe3 ...
Jia-Syun Lu +2 more
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Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study [PDF]
, 2017 Indexación: Scopus.Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density
Aicha, Y.A. +7 more
core +1 more source
Quantum Transport through Organic Molecules
, 2009 We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's function ...
Aviram +26 more
core +1 more source
Molecules, 2020 The most stable isomer of the 1:1 complex formed by 2,2,2-trifluoroacetophenone and water has been characterized by combining rotational spectroscopy in supersonic expansion and state-of-the-art quantum-chemical computations.
Juncheng Lei +7 more
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Mechanisms of base selection by the E.coli mispaired uracil glycosylase [PDF]
, 2008 The repair of the multitude of single-base lesions formed daily in the cells of all living organisms is accomplished primarily by the base-excision repair (BER) pathway that initiates repair through a series of lesion-selective glycosylases.
Darwanto, Agus +6 more
core +2 more sources
Substituent and structural effects on the kinetics of the reaction of N-(substituted phenylmethylene)-m- and -p-aminobenzoic acids with diazodiphenylmethane [PDF]
Journal of the Serbian Chemical Society, 2007 The rate constants for the reaction of twenty-two N-(substituted phenylmethylene)- m- and -p-aminobenzoic acids with diazodiphenylmethane were determined in absolute ethanol at 30 °C.
Jovanović Bratislav Ž. +3 more
doaj +3 more sources
Long-range Effect of Bromine in the Deprotonative Metalation of Aromatic Compounds
CHIMIA, 2016 Deprotonative metalation has been largely used to functionalize aromatic compounds. The efficiency of such reactions, as well as their regioselectivity, depends on the substituents connected to the rings.
Florence Mongin
doaj +1 more source
Crystals, 2020 11 aryl–lone pair and three aryl–anion π –hole interactions are investigated, along with the argon–benzene dimer and water dimer as reference compounds, utilizing the local vibrational mode theory, originally introduced by Konkoli and Cremer, to ...
Seth Yannacone +4 more
doaj +1 more source