localized orbital sets that include "natural atomic orbitals" (NAO), "natural hybrid orbitals" (NHO), "natural bonding orbitals" (NBO) and "natural (semi-)localized...

s orbital combines with three valence-shell p orbitals to form four equivalent sp3 mixtures in a tetrahedral arrangement around the carbon to bond to...

discussions on localized molecular orbitals, see: natural bond orbital and sigma-pi and equivalent-orbital models.) Molecular orbitals arise from allowed interactions...

the other two electrons occupy the non-bonding orbital. In the natural bond orbital viewpoint of 3c–4e bonding, the triiodide anion is constructed from...

change of formation ΔfH of −531 kJ/mol, is thermally very stable. Natural bond orbital (NBO) analysis suggests weak aromaticity in borazine. In the NBO...

Wisconsin–Madison. Weinhold is best known for the development of natural bond orbital methods and associated applications in physical and computational...

molecular orbitals only, and ni is the number of electrons occupying orbital i with coefficients cri and csi on atoms r and s respectively. Assuming a bond order...

Hydrographic Department Natural hybrid orbitals, one of a set of natural localized orbital sets in quantum chemistry, see Natural bond orbital Takuu language,...

NBO may refer to: National Bank of Oman National Bank Open Natural bond orbital, a model within quantum chemistry Network of Buddhist Organisations Network...

and 4pz orbitals and the lowest π orbital of the borole ring. Performing natural bond analysis (NBO) on the model pointed to significant orbital interactions...

computational chemistry, natural resonance theory (NRT) is an iterative, variational functional embedded into the natural bond orbital (NBO) program, commonly...

orbital theory Orbital hybridisation Molecular geometry Linear combination of atomic orbitals Weinhold, F.; Landis, C. L. (2005), Valency and Bonding:...

sophisticated theories are valence bond theory, which includes orbital hybridization and resonance, and molecular orbital theory which includes the linear...

OCLC 173809048. Weinhold, Frank; Landis, Clark R. (2005). Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective. Cambridge, UK: Cambridge University...

consists of a π orbital, resulting from donation from the planar P lone pair into the empty P orbital of the germylene center. Natural bond orbital analysis...

Intrinsic bond orbitals (IBO) are localized molecular orbitals giving exact and non-empirical representations of wave functions. They are obtained by unitary...

The σ-π model and equivalent-orbital model refer to two possible representations of molecules in valence bond theory. The σ-π model differentiates bonds...

the Natural Bond Orbital framework. In the staggered conformation, one C-H sigma bonding orbital donates electron density to the antibonding orbital of...

mesityl ligand. A second-order perturbation theory analysis of the natural bond orbitals (NBOs) of the intermediate in this reaction involved with H2 activation...

method used to evaluate chalcogen bonding specifically and a wide range of bonding generally is natural bond orbital (NBO) analysis. NBO analysis distinguishes...

its pi electrons to the empty orbital of Pt, while its π* orbital accepts electrons from Pt. The semilocalized bonding cannot be adequately described...

electron pair repulsion theory Molecular geometry Structural formula Natural bond orbital IUPAC definition of Lewis formula Zumdahl, S. (2005) Chemical Principles...

Matheus P. (1 January 2013). "The anomeric effect on the basis of natural bond orbital analysis". Organic & Biomolecular Chemistry. 11 (17): 2885–90. doi:10...

partitioning theory, the quantum theory of atoms in molecules, natural bond orbital theory, natural orbitals for chemical valence and electron localization function...

electron density from the carbon–hydrogen σ bonding orbital to the carbon–fluorine σ* antibonding orbital is considered the source of stabilization in...

FeIII: A Quantum Mechanical Study Based on DFT Computations and Natural Bond Orbital Analyses". Inorg. Chem. 40 (13): 3101–3112. doi:10.1021/ic001258t...

490 picoseconds. The F-C-C-F dihedral angle is about 72°. Natural bond orbital deletion bond calculations show that 1,2-difluoroethane prefers the gauche...

interfaced with the valence bond VB2000 and XMVB programs and the Natural Bond Orbital (NBO) population analysis program. The input files use a keyword...

discrepancy between the S−O bond length in the sulfate ion and the S−OH bond length in sulfuric acid is explained by donation of p-orbital electrons from the terminal...

mechanics/molecular mechanics mixed method using the ONIOM method, natural bond orbital (NBO) analysis and COSMO solvation models. Recently, a highly efficient...