نتایج جستجو برای: resonance assisted hydrogen bond
تعداد نتایج: 535876 فیلتر نتایج به سال:
Ionization rates of molecules have been modeled with time-dependent configuration interaction simulations using atom centered basis sets and a complex absorbing potential. The simulations agree with accurate grid-based calculations for the ionization of hydrogen atom as a function of field strength and for charge resonance enhanced ionization of H2(+) as the bond is elongated. Unlike grid-based...
In recent years, the potential of marine natural products as anticancer agents, specifically for breast cancer, has been examined. The sea cucumber (Holothuroidea: Echinodermata) is known to contain triterpene glycosides, which have shown anticancer or cytotoxic activity. In this research, molecular docking of selected sea cucumber bioactive compounds was conducted on five receptor targets that...
Asymmetric transfer hydrogenation (ATH) of cyclic imines using [RuCl(η(6)-p-cymene)TsDPEN] (TsDPEN = N-tosyl-1,2-diphenylethylenediamine) was tested with various aliphatic (secondary, tertiary) and aromatic amines employed in the HCOOH-base hydrogen donor mixture. Significant differences in reaction rates and stereoselectivity were observed, which pointed to the fact that the role of the base i...
In the title compound, C(12)H(12)N(2)O(2)S, there are S-H⋯N and N-H⋯O hydrogen-bond inter-actions. The N-H⋯O hydrogen bond is bifurcated, with the hydrogen being simultaneously donated to two equivalent O atoms, forming one intra- and one inter-molecular N-H⋯O bond with an R(1) (2)(4) motif. The motif of the S-H⋯N hydrogen bond is R(2) (2)(12).
Abstract Biological oxygenation catalyzed by copper‐containing enzymes involves a dicopper O 2 adduct as the key intermediate. Significant insights were offered trans ‐1,2‐peroxodicopper intermediates. To understand activity of intermediate in oxygenation, series hydrogen‐bond‐assisted Cu I (L)−Cl and complexes [Cu −O ] 2+ investigated DFT computations. A reasonable two‐parameter structure‐acti...
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