Electronically excited states in CH2Cl and CH2F radicals are studied at the EOM–CCSD/6-311~31, 31!G~3df, 3pd! level of theory. Excited states’ characters and changes in the electronic spectrum in the CH3→CH2F→CH2Cl sequence are interpreted in terms of a simple molecular orbital picture. The key factors determining the electronic structure of these radicals are ~i! the presence of lone pairs on ...

The neurobiology of social bonding, despite its relevance to human mental health, has been studied primarily in rodents. In this study we used position emission tomography (PET), registered with structural magnetic resonance imaging (MRI) to investigate central glucose uptake in 17 males of a monogamous primate species, the titi monkey (Callicebus cupreus). Twelve pair-bonded males (including s...

The molecular structure of iridabenzene (C5 H5 Ir)(PH3 )3 was calculated by the B3LYP density functional model using LANL2DZ basis set for Ir and 6-31G(d) for other atoms. The results from natural bond orbital (NBO) analysis have provided new insights into Ir–ligand bonding, the hybridization of atoms and the electronic structure of the title molecule. The NBO calculations show that σ(Ir-C2) bo...

Bond-length distributions are examined for three configurations of the H ion, 16 configurations of the group 14–16 non-metal ions and seven configurations of the group 17 ions bonded to oxygen, for 223 coordination polyhedra and 452 bond distances for the H ion, 5957 coordination polyhedra and 22 784 bond distances for the group 14–16 non-metal ions, and 248 coordination polyhedra and 1394 bond...

dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...

In the title compound, [Ni(C24H36P3)Cl], the Ni(II) atom adopts a distorted square-planar geometry with the two neutral P atoms of the tridentate ligand trans to one another. Bond lengths and angles of the phosphide P atom feature a pyramidal geometry of the donor atom, which forms a single bond with the Ni(II) atom, retaining a stereochemically active lone pair.

We report a novel cluster, [{Pt(C6F5)(bzq)}2Pb(Spy)2] 1, that displays reversible vapoluminescence to specific organic vapours; this behaviour can be related to the stereochemical activity of the lone pair around the Pb(II) in the ground state and to the distinct distortion of the coordination environment (1 and 1-solvent) upon photoexcitation.

Recent computational studies of C-H bond activation at late transition metal systems are discussed and processes where lone pair assistance via heteroatom co-ligands or carboxylates are highlighted as a particularly promising means of cleaving C-H bonds. The term 'ambiphilic metal ligand activation' (AMLA) is introduced to describe such reactions.

Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interactions are observed, CH•••O, CH•••...