2,5-Dichloro­anilinium chloride monohydrate

The title compound, C6H6Cl2N+·Cl−·H2O, is composed of discrete cations, choride anions and water mol­ecules, which are connected through N—H⋯Cl, O—H⋯Cl and N—H⋯O hydrogen bonding. Two H atoms of the positively charged –NH3 + group have two chloride acceptors and the other one has the O atom of the water mol­ecule as acceptor. The chloride anions form hydrogen bonds with two H atoms from two different water mol­ecules and two H atoms from two positively charged –NH3 + groups

Reaction paths of alane dissociation on the Si(001) surface

Building on our earlier study, we examine the kinetic barriers to decomposition of alane, AlH$_3$, on the Si(001) surface, using the nudged elastic band (NEB) approach within DFT. We find that the initial decomposition to AlH with two H atoms on the surface proceeds without a significant barrier. There are several pathways available to lose the final hydrogen, though these present barriers of up to 1 eV. Incorporation is more challenging, with the initial structures less stable in several cases than the starting structures, just as was found for phosphorus. We identify a stable route for Al incorporation following selective surface hydrogen desorption (e.g. by STM tip). The overall process parallels PH$_3$, and indicates that atomically precise acceptor doping should be possible.Comment: 19 pages, 8 figures, submitted to J. Physics.: Condens. Matte

2-Methyl-1,2-benzisothia­zol-3(2H)-one 1,1-dioxide

All atoms of the title mol­ecule, C8H7NO3S, except the two oxide O atoms and two H atoms of the methyl group, lie on a crystallographic mirror plane. The crystal structure is stabilized by weak inter- and intra­molecular C—H⋯O hydrogen bonds

Multiple electron trapping in the fragmentation of strongly driven molecules

We present a theoretical quasiclassical study of the formation, during Coulomb explosion, of two highly excited neutral H atoms (double H$^{*}$) of strongly driven H$_2$. In this process, after the laser field is turned off each electron occupies a Rydberg state of an H atom. We show that two-electron effects are important in order to correctly account for double H$^{*}$ formation. We find that the route to forming two H$^{*}$ atoms is similar to pathway B that was identified in Phys. Rev. A {\bf 85} 011402 (R) as one of the two routes leading to single H$^{*}$ formation. However, instead of one ionization step being "frustrated" as is the case for pathway B, both ionization steps are "frustrated" in double H$^{*}$ formation. Moreover, we compute the screened nuclear charge that drives the explosion of the nuclei during double H$^{*}$ formation.Comment: 4 pages, 6 figure

Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics

We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all six degrees of freedom of the two H atoms fully into account. The ab initio potential-energy surface (PES) is found to be very strongly corrugated. In particular we discuss the influence of tunneling, zero-point vibrations, localization of the nuclei's wave function when narrow valleys of the PES are passed, steering of the approaching H_2 molecules towards low energy barrier configurations, and the time scales of the center of mass motion and the other degrees of freedom. Several ``established'' concepts, which were derived from low-dimensional dynamical studies, are shown to be not valid.Comment: 4 pages, 3 figures, submitted to Surf. Sci. Lett. Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

[μ-3,3′-Bis(tri­hydro­bor­yl)[3]ferroceno­phane]bis­(chlorido­zirconocene)

The title compound, [FeZr2(C5H5)4Cl2(C13H18B2)], is a heteronuclear complex that consists of a [3]ferrocenophane moiety substituted at each cyclo­penta­dienyl (Cp) ring by a BH3 group; the BH3 group is bonded via two H atoms to the Zr atom of the zirconocene chloride moiety in a bidentate fashion. The two Cp rings of the [3]ferrocenophane moiety are aligned at a dihedral angle of 8.9 (4)° arising from the strain of the propane-1,3-diyl bridge linking the two Cp rings. [One methyl­ene group is disordered over two positions with a site-occupation factor of 0.552 (18) for the major occupied site.] The dihedral angles between the Cp rings at the two Zr atoms are 50.0 (3) and 51.7 (3)°. The bonding Zr(...)H distances are in the range 1.89 (7)–2.14 (7) Å. As the two Cp rings of the ferrocene unit are connected by an ansa bridge, the two Zr atoms approach each other at 6.485 (1) Å. The crystal packing features C—H(...)Cl inter­actions

Diethyl 2,2'-[1,3-phenylenebis(methylthio)]dibenzoate

The title molecule, C26H26O4S2, assumes C2 symmetry with two C atoms and two H atoms of the central phenyl ring located on the twofold axis. The S atoms are synplanar with the benzene moiety, so the observed geometry is suitable for CS2 coordination. The o-(ethoxycarbonyl)phenylthiomethyl moiety is approximately planar and its orientation is almost perpendicular with respect to the central phenyl group

[4-Bromo-N-(pyridin-2-yl­methyl­idene)aniline-κ2 N,N′]bis­(1,1,1,5,5,5-hexa­fluoro­pentane-2,4-dionato-κ2 O,O′)nickel(II)

The title compound, [Ni(C5HF6O2)2(C12H9BrN2)], the NiII atom exhibits a pseudo-octa­hedral coordination geometry. The structure packs through C—H⋯Br inter­actions, forming a hydrogen-bonded ladder. There are also strong hydrogen-bonding inter­actions between two of the O atoms of the β-diketonate ligands and two H atoms on the pyridine ring of the Schiff base ligand

Ethyl 6-amino-5-cyano-4-isopropyl-2-methyl-4H-pyran-3-carboxyl­ate

In the title compound, C13H18N2O3, the two H atoms of the NH2 group are engaged in hydrogen bonding with the N atom of the cyano group and with one O atom of the ethoxy­carbonyl group, building a chain parallel to the [100] direction. The N—H⋯N hydrogen bonds assemble the mol­ecules around inversion centres, forming dimers with an R 2 2(12) graph-set motif

2,4-Dichloro­anilinium 4-chloro­benzene­sulfonate monohydrate

The asymmetric unit of the title compound, C6H6Cl2N+·C6H4ClO3S−·H2O, contains two 2,4-dichloro­anilinium cations, two 4-chloro­phenyl­sulfonate anions and two water mol­ecules. The three H atoms of the positively charged NH3 group have two O atoms of the negatively charged sulfonate anion and one O atom of the water mol­ecule as acceptors. Similarly, the two H atoms of the water mol­ecule have two O atoms of two different negatively charged sulfonate anions as acceptors. Further, one of the O atoms of the sulfonate anion is involved in simultaneous hydrogen bonds with two H atoms, one from the positively charged NH3 group and the other from the water mol­ecule. In the crystal, mol­ecules are packed into a layer structure through N—H⋯O(S), N—H⋯O(H2O) and N—H⋯O(S)⋯H—O(H2O) (three-centre) hydrogen bonding, the chains running along the c axis