In the cation of the title salt, C4H8NO(+)·C24H20B(-), the C-N bond lengths are 1.272 (2), 1.4557 (19) and 1.4638 (19) Å, indicating double- and single-bond character, respectively. The C-O bond length of 1.3098 (19) Å shows that double-bond character and charge delocalization occurs within the NCO plane of the cation. In the crystal, a C-H⋯π inter-action is present between the methyl-ene H ato...

Atomistic-level understanding of the interaction of α,β-unsaturated aldehydes and their derivatives with late transition metals is of fundamental importance for the rational design of new catalytic materials with the desired selectivity towards C[double bond, length as m-dash]C vs. C[double bond, length as m-dash]O bond partial hydrogenation. In this study, we investigate the interaction of acr...

B3LYP/6-31G* calculations were carried out on adducts formed by the interaction of a cyclic unsaturated aminocarbene with carbenoid moieties CH2, SiH2, NH, PH, O or S. The bonding mode has been described using the Natural Bond Orbital (NBO) partitioning schemes, the Charge-Decomposition Analysis (CDA) and the topological analysis of the Electron Localization Function (ELF). A donor–acceptor int...

The title compound, [Sb(C(6)H(5))(3)(N(2)S(2))], contains a molecular entity that is very similar to that of the known polymorph of Sb(S(2)N(2))Ph(3) [Kunkel et al. (1997 ▶). Z. Naturforsch. Teil B, 52, 193-198], differing only in the orientation of the phenyl rings. The bond order in the SNSN unit is S-N=S=N, consisting of one long S-N bond, an inter-mediate length N=S bond and a short S=N bond.

para -Azaquinodimethane ( p -AQM) based quinoidal–donor (Q–D) polymers have been synthesized following a strategy for enhancing the backbone planarity and control bond length alternation (BLA).

We present Monte Carlo simulation results for square-well homopolymers at a series of bond lengths. Although the model contains only isotropic pairwise interactions, under appropriate conditions this system shows spontaneous chiral symmetry breaking, where the chain exists in either a left- or a right-handed helical structure. We investigate how this behavior depends upon the ratio between bond...

A formamide molecule is allowed to form a CH O H-bond with a glycine dipeptide in both its C5 and C7 internal conformations. As this intermolecular H-bond is elongated, the contraction of the CAH covalent bond is monitored, as is its vibrational stretching frequency and intensity, along with NMR chemical shifts of the atoms involved in the H-bond. The degree of shortening of the CAH bond become...

Incorporating the tight-binding theory and the bond order-length-strength (BOLS) correlation into the X-ray photoelectron spectra of Ag(111) and (100) surfaces and the Auger electron spectra of Ag nanoparticles deposited on Al2O3 and CeO2 substrates has led to quantitative information of the 3d5/2 and the valence binding energies of an isolated Ag atom and their shifts upon bulk, defect, surfac...

The enanti-omerically pure title compound, C(11)H(15)NO(4)S, contains a pyramidal N atom with an S-N bond length of 1.6262 (8) Å. In the crystal, mol-ecules are linked to form chains parallel to the a axis by the hydrogen bond from NH to the carbonyl oxygen. C-H⋯O inter-actions are also present.