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Redox-state sensing by hydrogen bonds in the CuA center of cytochrome c oxidase
(Elsevier Science Inc, 2013-07)
Cytochrome c oxidases (CcO) couple electron transfer to active proton translocation through a gated mechanism that minimizes energy losses by preventing protons from flowing backwards or leaking. Such a complex mechanism ...
Intramolecular resonance assisted hydrogen bond and aggregation of 2-quinolones: a neutron diffraction study
(Wiley Blackwell Publishing, Inc, 2002-08)
Intramolecular Resonance Assisted Hydrogen Bond and Aggregation of 2-Quinolones A Neutron Defraction Study
Crystal structure of 4-[(adamantan-1-yl)amino]naphthalene-1,2-dione
(2019)
The title compound, C20H21NO2, an example of a stable 1,2-naphthoquinone, was determined by single-crystal X-ray diffraction analysis at 100 K. This structure illustrates steric buttressing of the adamantanyl group, forcing ...
Crystal structure of 4-[(adamantan-1-yl)amino]naphthalene-1,2-dione
(2019)
The title compound, C20H21NO2, an example of a stable 1,2-naphthoquinone, was determined by single-crystal X-ray diffraction analysis at 100 K. This structure illustrates steric buttressing of the adamantanyl group, forcing ...
Monte carlo-quantum mechanics study of magnetic properties of hydrogen peroxide in liquid water
(American Chemical Society, 2014-07)
A theoretical study of magnetic properties of hydrogen peroxide in water has been carried out by means of Monte Carlo simulation and quantum mechanics calculations. The solvent effects were evaluated in supermolecular ...
Strength and nature of hydrogen bonding interactions in mono- and di-hydrated formamide complexes
(American Chemical Society, 2011-04)
In this work, mono- and di-hydrated complexes of the formamide were studied. The calculations were performed at the MP2/6-311++G(d,p) level of approximation. The atoms in molecules theory (AIM), based on the topological ...
Non-electrostatic components of short and strong hydrogen bonds induced by compression inside fullerenes
(Elsevier, 2010)
Hydrogen bond shortening and strengthening induced by confinement within fullerenes for a series of
hydrogen bonded bihalides were studied. Significant increase in the electron localizability at the hydrogen
bond region ...
Hydrogen bond and the resonance effect on the formamide-water complexes
(WILEY-BLACKWELLMALDEN, 2013-08-02)
The interaction of formamide and the two transition states of its amide group rotation with one, two, or three water molecules was studied in vacuum. Great differences between the electronic structure of formamide in its ...
3D hydrogen-bonded network built from copper(II) complexes of 1,3-propanediamine
(Soc Brasileira Quimica, 2006-11-01)
The reaction of Cu(NO3)(2).3H(2)O with 1,3-propanediamine (pn), in the presence of NaN3, afforded a 1:1 co-crystal formed by [Cu(NO3)(2)(pn)(2)] and [Cu(N-3)(NO3)(pn)(2)] (1 and 2), which were characterized by elemental ...
3D hydrogen-bonded network built from copper(II) complexes of 1,3-propanediamine
(Soc Brasileira Quimica, 2006-11-01)
The reaction of Cu(NO3)(2).3H(2)O with 1,3-propanediamine (pn), in the presence of NaN3, afforded a 1:1 co-crystal formed by [Cu(NO3)(2)(pn)(2)] and [Cu(N-3)(NO3)(pn)(2)] (1 and 2), which were characterized by elemental ...