The four known diiodine complexes have distinct geometries. These turn out, as we demonstrate by a bonding analysis, to be a direct consequence of diiodine acting as an acceptor in one set, the van Koten complexes, and as a donor in the Cotton, Dikarev, and Petrukhina extended structure. The primary analytical tool utilized is perturbation theory within the natural bond orbital (NBO) framework,...

The covalent nature of short hydrogen bonds has been under debate for long. Here we show that the crystal orbital Hamilton population (COHP) bonding indicator gives new, complementary evidence of covalent hydrogen···acceptor interactions in the molecular solid state.

Theoretical calculations are performed to study Cr2O n (n 1⁄4 4 6) clusters. The sequential oxidation of these clusters tends to quench the spin configuration of the ground state. For Cr2O 6 , the bonding orbitals dominate the higher valence molecular orbitals leading to a very high value of electron detachment energy for the cluster. Calculations also find the symmetric and asymmetric stretchi...

I n previous chapters, we have shown how you can use ball-and-stick models to predict the general arrangements in space of organic molecules. The sticks correspond to chemical bonds, which we represent in structural formulas as lines, or in Lewis struc'tures as pairs of dots denoting shared pairs of electrons. Remembering that electrons and nuclei are charged particles, and that it is electrica...

Soft X-ray emission and absorption spectra in the O K region of oxygen incorporated in microporous carbon were measured using synchrotron radiation, in order to directly observe the oxygen and identify its chemical bonding states on the graphitic surface in microporous carbon. The O K X-ray emission spectrum exhibits a peak at 526 eV with a low-energy tail, and the absorption spectrum at the O ...

In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-bonded state via carbon atoms. In the theoretical research, the simulation was done by the Gauss View software. Then, the bonding orbital calculation was done by using the NBO me...

Theoretical study of the electronic structure, NonLinear Optical (NLO) properties, and natural bonding orbital (NBO) analysis of 18-crown-6were investigated using Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is a nonlinear compound indicated from the dihedral angles.  Natural bonding orbital analys...

The optimized structures of studied compounds 23-28 are non planner with the two phenyl at C3 and C9 are out of the molecular plane of thiazolo[3,2-a]pyridine as indicated from a dihedral angles of 710 and 1160 respectively, using DFT-B3LYP method with 6-311G(d,p) as basis set. The natural bonding orbital (NBO) analysis of the parent molecule 23 have been analyzed in terms of the hybridization ...

Before examining what a molecular orbital is, it is good to refresh our memories with respect to the types of bonding that can occur between atoms when molecules are formed. Basically there are two prevalent types of bonding that occur in organic chemistry. (There are several ways that bonding can occur but most of these ways can be classified into two very broad categories.) The first category...