The interaction of thioglycolic acid (HSCH(2)COOH) with the Au(111) surface is investigated, and it is found that at the low coverage the molecule lies down on the substrate. If the mercaptan-hydrogen atom is eliminated, the resulting SCH(2)COOH molecule is randomly oriented on the surface. If the carboxylic acid group in the HSCH(2)COOH molecule is deprotonated instead, the HSCH(2)COO(-) molec...

The association of substituted benzoates and naphthyridine dianions was used to study the complexation of dibutyltriuret. The title molecule is the simplest molecule able to form two intramolecular hydrogen bonds. The naphthyridine salt was used to break two intramolecular hydrogen bonds at a time while with the use of substituted benzoates the systematic approach to study association was achie...

We propose a strategy for enabling photodissociation of normally photostable molecule through coupling to nanoparticle plasmon. The large possible on the single-molecule level combined with highly lossy nature plasmonic modes, lifetimes order femtoseconds, opens an ultrafast decay channel molecule. For plasmon mode frequencies below vertical photoexcitation energy molecule, difference between e...

For example, in the self-ionization of water we see that two water molecules collide to react and form a hydroxide ion and a hydronium ion. Each reaction begins first by an electrostatic attraction between an electron rich and an electron poor region of the reactants. Hydrogen bonding occurs between the electron deficient hydrogen of one water molecule with the electron rich oxygen of another w...

Indium trichloride reacts with 2 moles of monothiodibenzoylmethane (LH ) in the presence of sodium acetate to yield InC l2L(LH ). According to an X-ray structure analysis the molecule possesses a hexacoordinated indium atom with two chlorine atoms in cis position and two sulfur atoms in trans position. The symmetry of the molecule is C2 imposed by a crystallographic twofold axis. The unique hyd...

The asymmetric unit of the title compound, C(10)H(8)N(2)·C(9)H(10)O(8), contains a half-molecule of 2,2'-bipyridine and a half-molecule of 1,2,3,4-cyclopentanetetracarboxylic acid, both components being completed by crystallographic inversion symmetry. In the crystal, the mol-ecules are assembled into chains extending along [010] by O-H⋯N hydrogen bonds; adjacent chains are linked by O-H⋯O hydr...

During the course of our systematic study of water molecule interactions, 1 we recently examined the potential energy surface for the neon atom-water molecule pair. 2 That examination produced an unanticipated feature, namely that a linear hydrogen bond forms, with the neon atom acting as a proton acceptor. By conventional standards,3 that hydrogen bond is weak (0.17 kcal/mole), and would there...

The quantum Monte Carlo (QMC), CASINO code was run to calculate the ground state energy for the hydrogen molecule. The variational Monte Carlo (VMC) technique was used, employing the unrestricted Hartree-Fock (UHF) method, instead of the restricted Hartree-Fock (RHF) method. By altering the VMC steps in the input parameters of the CASINO code, the best ground state energy for the hydrogen molec...

In this study, we present a detailed crystallographic analysis of multiple solvates an antibacterial furazidin. Solvate formation furazidin was investigated by crystallizing it from pure solvents and solvent–water mixtures. Crystal structure the obtained computational calculations were used to identify main factors leading intermolecular interactions in solvate crystal structures resulting obse...