Diffuse functions in natural bond orbital analysis

Natural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3

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...

Quantum Mechanic Studies of Natural Bond Orbital & Stabilities of [CuCH2SiMe3]4Complexes With Different Halogens

The asymmetric unit of the title compound,  Contains two independent molecules. The Cu atoms are four coordinated in distorted tetrahedral configuration by two atoms from 5,5`-dimethyl-2,2`- bipyridine and two terminal atoms. In the Cuystal structure, inter molecular hydrogen bonds link the molecules. The are  contacts between the methyl groups and the pyridine and five member rings containing ...

Natural Bond Orbital (NBO) Study of (5H-tetrazol-1-yl)(triphenylphosphine)gold [Au(tetz)(PPh3)]

In this research work, we studied theoretically the structural properties of (5H-tetrazol-1-yl)(triphenylphosphine)gold or [Au(tetz)(PPh3)] by density functional theory (DFT) method at LANL2DZ level. All calculations were performed at 298.15 K and 1 atmosphere. Firstly, the bond lengths, bond angles, dihedral angles and natural charge density on atoms of the compound were calculated. The depend...

natural bond orbital (nbo) population analysis of iridabenzene (c5h5ir)(ph3)3

Bonding : A Natural Bond Orbital Donor - Acceptor Perspective

Exact answers to practically all chemical questions are, in principle, obtainable from solutions of this equation.3 Thus, Eq. (1.1) is the ultimate oracle of chemical knowledge. Equation (1.1) contains threemathematical entities: (i) theHamiltonian operator Ĥ , determined by the choice of chemical system; (ii) thewavefunctionΨ, describing the allowed spatial distribution of electrons and nuclei...