The reaction of the cross-conjugated enediyne Me2C[double bond, length as m-dash]C(C[triple bond, length as m-dash]CSiMe3)2 () with B(C6F5)3 gives the unusual borabicyclo[4.3.0]nonadiene product . The reaction sequence is initiated by 1,1-carboboration and is suggested to take a short subsequent sequence involving borane induced H migration reactions from the geminal pair of methyl groups.

New chemical-state-specific scanned-energy mode photoelectron diffraction experiments and density functional theory calculations, applied to CO, CO/H, and N2 adsorption on Ni(100), show that chemisorption bond length changes associated with large changes in bond strength are small, but those associated with changes in bond order are much larger, and are similar to those found in molecular syste...

An empirical correlation is established for relating Raman stretching frequencies of niobium-oxygen (Nb-O) bonds to their respective bond distances in niobium oxide compounds. The correlation is an exponential least-squares fit between measured Raman frequencies and reported crystallographic bond lengths. Niobium-oxygen bond strengths (in valence units) are also related to Raman stretching freq...

An ab initio calculation of a secondary isotope effect on a bond length has been carried out for the first time. Single determinant molecular orbital computations indicate that the mean C-C bond length at O"K is longer in C,H6 than in C,D6 by 0.0015 A. A comparison with model calculations supports a steric interpretation in which H atoms act as if they are bulkier than 0 atoms owing to their la...

Reactions between magnesium 1,4-dihydropyridide or 1,2-dihydro-iso-quinolide derivatives and carbodiimides, RN[double bond, length as m-dash]C[double bond, length as m-dash]NR, generally result in Mg-N insertion and formation of guanidinate complexes. More sterically perturbed systems with N-aryl carbodiimide substitution, however, follow a divergent course of reaction initiating heterocyclic r...

A series of mono-, di- and trimeric oxo-centred triruthenium cluster compounds with ortho-metallated polypyridyl ligands were prepared by reaction of oxo-centred triruthenium precursor compound [Ru3O(OAc)6(py)2(CH3OH)]+ (1) with bis(2,2'-bipyridin-5-yl)butadiyne (bpyC[triple bond, length as m-dash]C-C[triple bond, length as m-dash]Cbpy), bis(2,2'-bipridin-5-yl)ethyne (bpyC[triple bond, length a...

Engineering molecules with a tunable bond length and defined quantum states lies at the heart of quantum chemistry. The unconventional binding mechanism of Rydberg molecules makes them a promising candidate to implement such tunable molecules. A very peculiar type of Rydberg molecules are the so-called butterfly molecules, which are bound by a shape resonance in the electron-perturber scatterin...

The labile germylene hydride L(Cy)GeH is capable of activating CO2 affording the corresponding formate L(Cy)GeOCH([double bond, length as m-dash]O) (2) (L(Cy) = cyclo-C6H8-1-NAr-2-C(Ph)NAr, Ar = 2,6-iPr2C6H3). Compound and the previously reported LGeOCH([double bond, length as m-dash]O) (L = CH(MeC[double bond, length as m-dash]NAr)2, Ar = 2,6-iPr2C6H3) (2) could be further converted to methano...

This paper demonstrates the use of potential functions of molecular modeling in mass-spring systems. In mass-spring systems, force acting on each mass point is determined by the spring length between linked mass-points. In molecular modeling, forces are calculated using bond length (spring length), bond angle and stretch-bond interactions. Molecular modeling therefore provides more accurate for...

Large ('1000 atoms) supercell valence force-field simulations are used to investigate the nearest-neighbor bond-length distribution in relaxed tetrahedral ~zinc blende and wurtzite! and octahedral ~rocksalt! Ga12xInxN alloys. We find that, due to the rigidity of the octahedron, the distribution of each anion-cation bond length in rocksalt alloys has two contributions: unrelaxed bonds and relaxe...