نتایج جستجو برای: resonance assisted hydrogen bond

تعداد نتایج: 535876  

Journal: :Journal of Chemical Theory and Computation 2020

Journal: :Chemistry Central Journal 2009

Journal: :The Journal of chemical physics 2014
Pascal Krause Jason A Sonk H Bernhard Schlegel

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...

Arry Yanuar S. Rezi Riadhi S. Yasman, Zeta Tamimi

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...

Journal: :Physical Review D 2019

Journal: :WIREs Computational Molecular Science 2020

Journal: :The Journal of the Acoustical Society of America 1974

Journal: :Dalton transactions 2013
Marek Kuzma Jiří Václavík Petr Novák Jan Přech Jakub Januščák Jaroslav Červený Jan Pecháček Petr Šot Beáta Vilhanová Václav Matoušek Iryna I Goncharova Marie Urbanová Petr Kačer

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...

2007
Yong-Qi Qin Fang-Fang Jian Ming-Na Jiang Xiao-Yan Ren

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).

Journal: :European Journal of Inorganic Chemistry 2021

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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