The Experts below are selected from a list of 132 Experts worldwide ranked by ideXlab platform
Xikui Jiang - One of the best experts on this subject based on the ideXlab platform.
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fluorescence quenching of para substituted styrenes by tetramethylethylene correlation analysis of the quenching coefficient ksv and the quenching rate Constant kq by the dual parameter equation with polar and spin delocalization Substituent Constant
Chinese Journal of Chemistry, 2010Co-Authors: Y Zhang, Bin Jiang, Xikui JiangAbstract:The fluorescence quenching coefficient (KSV) and the quenching rate Constant kq of ten para-substituted styrenes (1-Ys) have been measured and correlation-analyzed by both the dual-parameter equation (Eq. 1) with (ρxσx + ρ· σ·) and the single-parameter equation (Eq. 2) with ρxσx. Excellent results have been obtained for the correlation of KSV against (ρxσmb + ρ· σ·JJ) or (ρxσ+ + ρ· σ·JJ ). Our results suggest that, possibly, there might be no need to use excited-state Substituent Constant for the fluorescence quenching process of excited states of styrenes.
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Fluorescence quenching of para‐substituted styrenes by tetramethylethylene. Correlation analysis of the quenching coefficient KSV and the quenching rate Constant kq by the dual‐parameter equation with polar and spin‐delocalization Substituent constan
Chinese Journal of Chemistry, 2010Co-Authors: Y Zhang, Bin Jiang, Xikui JiangAbstract:The fluorescence quenching coefficient (KSV) and the quenching rate Constant kq of ten para-substituted styrenes (1-Ys) have been measured and correlation-analyzed by both the dual-parameter equation (Eq. 1) with (ρxσx + ρ· σ·) and the single-parameter equation (Eq. 2) with ρxσx. Excellent results have been obtained for the correlation of KSV against (ρxσmb + ρ· σ·JJ) or (ρxσ+ + ρ· σ·JJ ). Our results suggest that, possibly, there might be no need to use excited-state Substituent Constant for the fluorescence quenching process of excited states of styrenes.
Y Zhang - One of the best experts on this subject based on the ideXlab platform.
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fluorescence quenching of para substituted styrenes by tetramethylethylene correlation analysis of the quenching coefficient ksv and the quenching rate Constant kq by the dual parameter equation with polar and spin delocalization Substituent Constant
Chinese Journal of Chemistry, 2010Co-Authors: Y Zhang, Bin Jiang, Xikui JiangAbstract:The fluorescence quenching coefficient (KSV) and the quenching rate Constant kq of ten para-substituted styrenes (1-Ys) have been measured and correlation-analyzed by both the dual-parameter equation (Eq. 1) with (ρxσx + ρ· σ·) and the single-parameter equation (Eq. 2) with ρxσx. Excellent results have been obtained for the correlation of KSV against (ρxσmb + ρ· σ·JJ) or (ρxσ+ + ρ· σ·JJ ). Our results suggest that, possibly, there might be no need to use excited-state Substituent Constant for the fluorescence quenching process of excited states of styrenes.
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Fluorescence quenching of para‐substituted styrenes by tetramethylethylene. Correlation analysis of the quenching coefficient KSV and the quenching rate Constant kq by the dual‐parameter equation with polar and spin‐delocalization Substituent constan
Chinese Journal of Chemistry, 2010Co-Authors: Y Zhang, Bin Jiang, Xikui JiangAbstract:The fluorescence quenching coefficient (KSV) and the quenching rate Constant kq of ten para-substituted styrenes (1-Ys) have been measured and correlation-analyzed by both the dual-parameter equation (Eq. 1) with (ρxσx + ρ· σ·) and the single-parameter equation (Eq. 2) with ρxσx. Excellent results have been obtained for the correlation of KSV against (ρxσmb + ρ· σ·JJ) or (ρxσ+ + ρ· σ·JJ ). Our results suggest that, possibly, there might be no need to use excited-state Substituent Constant for the fluorescence quenching process of excited states of styrenes.
Nobuyoshi Hayashi - One of the best experts on this subject based on the ideXlab platform.
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correlation of reaction rates with a Substituent Constant scale derived from calculated electron densities for a computer control algorithm
Bulletin of the Chemical Society of Japan, 1993Co-Authors: David G Cork, Nobuyoshi HayashiAbstract:A new σ Substituent scale based on electron density calculations by the AM1 quantum mechanical model has been established and used to correlate rates of O-methylation of substituted phenols, as part of a chemical artificial intelligence to control a fully automated apparatus for [11C]methyl iodide labeling.
Bin Jiang - One of the best experts on this subject based on the ideXlab platform.
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fluorescence quenching of para substituted styrenes by tetramethylethylene correlation analysis of the quenching coefficient ksv and the quenching rate Constant kq by the dual parameter equation with polar and spin delocalization Substituent Constant
Chinese Journal of Chemistry, 2010Co-Authors: Y Zhang, Bin Jiang, Xikui JiangAbstract:The fluorescence quenching coefficient (KSV) and the quenching rate Constant kq of ten para-substituted styrenes (1-Ys) have been measured and correlation-analyzed by both the dual-parameter equation (Eq. 1) with (ρxσx + ρ· σ·) and the single-parameter equation (Eq. 2) with ρxσx. Excellent results have been obtained for the correlation of KSV against (ρxσmb + ρ· σ·JJ) or (ρxσ+ + ρ· σ·JJ ). Our results suggest that, possibly, there might be no need to use excited-state Substituent Constant for the fluorescence quenching process of excited states of styrenes.
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Fluorescence quenching of para‐substituted styrenes by tetramethylethylene. Correlation analysis of the quenching coefficient KSV and the quenching rate Constant kq by the dual‐parameter equation with polar and spin‐delocalization Substituent constan
Chinese Journal of Chemistry, 2010Co-Authors: Y Zhang, Bin Jiang, Xikui JiangAbstract:The fluorescence quenching coefficient (KSV) and the quenching rate Constant kq of ten para-substituted styrenes (1-Ys) have been measured and correlation-analyzed by both the dual-parameter equation (Eq. 1) with (ρxσx + ρ· σ·) and the single-parameter equation (Eq. 2) with ρxσx. Excellent results have been obtained for the correlation of KSV against (ρxσmb + ρ· σ·JJ) or (ρxσ+ + ρ· σ·JJ ). Our results suggest that, possibly, there might be no need to use excited-state Substituent Constant for the fluorescence quenching process of excited states of styrenes.
Michael Lewis - One of the best experts on this subject based on the ideXlab platform.
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predicting the cation π binding of substituted benzenes energy decomposition calculations and the development of a cation π Substituent Constant
RSC Advances, 2014Co-Authors: Selina Wireduaah, Trent M Parker, Christina Bagwill, Charles C Kirkpatrick, Michael LewisAbstract:This work proposes a new Substituent Constant, termed Π+, to describe cation–π binding using computational methods at the MP2(full)/6-311++G** level of theory with Symmetry Adapted Perturbation Theory (SAPT) calculations on selected cation–π complexes. The correlations between binding strength (Ebind or ΔH298) and common parameters for describing cation–π binding (∑σm, ∑σp, ∑(σm + σp), or Θzz) are decent (r2 between 0.79 and 0.90). SAPT calculations show that variations in the electrostatic (Eele), exchange (Eexch), induction (Eind), and dispersion (Edisp) component energies to the overall binding are almost entirely due to differences in arene–cation distances (dAr–cat). Eele varies most with dAr–cat; however, Eind seems to be the primary term responsible for the ∑σm, ∑σp, ∑(σm + σp) and Θzz parameters not accurately predicting the cation–π Ebind and ΔH298 values. The Π+ parameter largely reflects electrostatics, but it also includes the impact of exchange, induction, and dispersion on cation–π binding of aromatics, and the resulting correlation between ΔH298 or Ebind and Π+ is excellent (r2 of 0.97 and 0.98, respectively). Importantly, the Π+ parameter is general to cation–π systems other than those reported here, and to studies where the cation–π binding strength is determined using computational levels different from those employed in this study.
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Face-to-face arene-arene binding energies: dominated by dispersion but predicted by electrostatic and dispersion/polarizability Substituent Constants.
Journal of the American Chemical Society, 2011Co-Authors: Michelle Watt, Charles C Kirkpatrick, Laura K.e. Hardebeck, Michael LewisAbstract:Parallel face-to-face arene−arene complexes between benzene and substituted benzenes have been investigated at the MP2(full)/6-311G** and M05-2X/6-311G** levels of theory. A reasonably good correlation was found between the binding energies and the ∑|σm| values of the substituted aromatics. It is proposed that a Substituent |σm| value informs on both the aromatic Substituent dispersion/polarizability and the effect the Substituent has on the aromatic electrostatics. Supporting this hypothesis, a combination of electrostatic (∑σm) and dispersion/polarizability (∑Mr) Substituent Constant terms gives an excellent, and statistically significant, correlation with the benzene-substituted benzene binding energy. Symmetry adapted perturbation theory energy decomposition calculations show the dominant attractive force is dispersion; however, the sum of all nonelectrostatic forces is essentially a Constant, while the electrostatic component varies significantly. This explains the importance of including an electros...
