In the title compound, [Bi(C(20)H(17)N)(ClO(4))] or C(20)H(17)BiClNO(4), the Bi(III) ion assumes a distorted ψ trigonal-bipyramidal geometry, with two C atoms and the electron lone pair of the Bi atom at the equatorial positions and an amine N atom and a perchlorate O atom at the apical positions. Weak inter-molecular C-H⋯O hydrogen bonding is present in the crystal structure.

Does an OH-flipping barrier hinder H-bond formation between a gas phase molecule and a water monolayer whose free OH ligands point toward a substrate? According to density functional theory calculations for water on Pt(111) the answer is yes, when the molecule is CO or N2, but no when it is NH3. The difference is the relatively strong attraction of the NH3 lone pair to free OH ligands.

sig List { -list basis cplx: one Nat, -list functions and predicates -#1 specification: list app: List -> lone List, lastcons: Elem -> lone List, r_isin: set Elem, -reversed arguments -#2 specification: list-dup adjoin: Elem -> lone List, rmdup: lone List, disjoin: set List, -#3 specification: list-last last: lone Elem, butlast: lone List, r_butlastn: Nat -> lone List, -reversed arguments rev: ...

Singlet fission is a highly desired process in photovoltaic devices as it can significantly enhance photoelectric conversion efficiency. Exploitation of this photovoltaics hindered by the lack appropriate chromophores. We used mixed-reference spin-flip time-dependent density functional theory (TDDFT) to investigate five dicarbonyl anthracenes and phenanthrenes, with purpose design singlet Two m...

Structures of binary PbO-SiO2 glasses have been studied in detail over the compositional range 35 to 80 mol% PbO using high-resolution neutron diffraction, high-energy X-ray static 207Pb NMR, and structural modeling. The changes local environment Pb(II) are subtle; it has a low coordination oxygen (∼3 4) plus stereochemically active electron lone pair and, thus, behaves as glass network forming...

Although some docking methods accounting for protein flexibility exist, most large scale virtual screening approaches work with rigid protein models. A first step towards flexibility integration is the consideration of degrees of freedom resulting from hydrogens, especially, if involved in hydrogen bonding. To account for this type of flexibility, we present a flexible-hydrogen interaction mode...