Browsing by Subject "Reactivity"
Now showing items 1-7 of 7
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(1985)By means of the force field and mean amplitudes of vibration of furan, thiophene, selenophene and tellurophene molecules, we have concluded that the ground-state aromaticity order in the series is thiophene > tellurophene ...
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(Elsevier, 2015)We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are mostly used to quickly ...
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(2007)The empirical concepts of basicity and nucleophilicity are related but not strictly proportional. Hence, the aim of this study is to help in elucidating the range where both concepts are directly proportional. To do this, ...
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(Sociedad Chilena de Quimica, 2013)The interaction between the [Pt3(μ-L)3(L') 3] cluster (L = CO, SO2, CNH; L' = PH3, CNH) and a series of fragments X (Tl+, Hg(0), AuPH3+, CuPH 3+ and AgPH3+) was studied using ab initio methodology. The calculations suggest ...
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(2012)Reactivity prediction in the series of MPR 3 + fragments (M=Au, Ag, Cu; R=-H, -Me, -Ph) has been achieved at the ab initio (HF and MP2) and density functional theory (B3LYP and PBE) levels. We have used global and local ...
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(Peking University Press, 2018)Chemical reactivity towards electron transfer is captured by the Fukui function. However, this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states. In such a case, the first-order ...
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(American Chemical Society, 2020)The mechanism and selectivity of phosphine-catalyzed [3 + 2] and [3 + 3] annulations of azomethine imines and allenoates have been computationally studied. Exploration of the potential energy surface reveals that the ...