Universal features in lifetime distribution of clusters in hydrogen bonding liquids [PDF]
Hydrogen bonding liquids, typically water and alcohols, are known to form labile structures (network, chains, etc...), hence the lifetime of such structures is an important microscopic parameter, which can be calculated in computer simulations. Since these cluster entities are mostly statistical in nature, one would expect that, in the short time ...
arxiv +1 more source
N-(3-Methylphenyl)-N′-(4-nitrobenzoyl)thiourea
Two molecules of the title compound, C15H13N3O3S, are linked by an intermolecular N—H...S hydrogen bond. There is also an intramolecular N—H...O hydrogen bond, forming a six-membered ring.
Liang Xian
doaj +1 more source
Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field [PDF]
The structural and dynamical properties of water confined in nanoporous silica with a pore diameter of 2.7 nm were investigated by performing large-scale molecular dynamics simulations using the reactive force field. The radial distribution function and diffusion coefficient of water were calculated, and the values at the center of the pore agreed well
arxiv +1 more source
Hydrogen-bonding study of photoexcited 4-nitro-1,8-naphthalimide in hydrogen-donating solvents
The solute–solvent interactions of 4-nitro-1,8-naphthalimide (4NNI) as a hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent in electronic excited states were investigated by means of the time-dependent density functional theory(TDDFT ...
Cao Jianfang+5 more
doaj +1 more source
We report the mechanically induced formation of a silicon-hydrogen covalent bond and its application in engineering nanoelectronic devices. We show that using the tip of a non-contact atomic force microscope (NC-AFM), a single hydrogen atom could be ...
Achal, Roshan+6 more
core +2 more sources
Intramolecular Hydrogen Bond Energy and Its Decomposition—O–H∙∙∙O Interactions
The method to calculate the energy of intramolecular hydrogen bond is proposed and tested for a sample of malonaldehyde and its fluorine derivatives; the corresponding calculations were performed at the ωB97XD/aug-cc-pVTZ level.
Sławomir J. Grabowski
doaj +1 more source
In photosystem II (PSII), the O3 and O4 sites of the Mn4CaO5 cluster form hydrogen bonds with D1-His337 and a water molecule (W539), respectively. The low-dose X-ray structure shows that these hydrogen bond distances differ between the two homogeneous ...
Keisuke Saito+4 more
doaj +1 more source
Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO$_2$ interfaces [PDF]
The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been extensively studied at Si/SiO$_2$ interfaces but its characteristics at metal-silica interfaces remain unclear.
arxiv +1 more source
Seeking for ultrashort "non-bonded" hydrogen-hydrogen contacts in some rigid hydrocarbons and their chlorinated derivatives [PDF]
In this communication a systematic computational survey on some rigid hydrocarbon skeletons, e.g. half-cage pentacyclododecanes and tetracyclododecanes, and their chlorinated derivatives in order to seek for the so-called ultrashort "non-bonded" hydrogen-hydrogen contacts is done.
arxiv +1 more source
Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization [PDF]
The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding and ...
Ali Heydar Pakiari, Maryam Farrokhnia
doaj