natural bond orbital (nbo) population analysis of iridabenzene (c5h5ir)(ph3)3
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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...
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The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The stability of the molecule arising from hyper conjugative interactions, charge delocaliza...
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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...
full textNatural bond orbital analysis in the ONETEP code: Applications to large protein systems
First principles electronic structure calculations are typically performed in terms of molecular orbitals (or bands), providing a straightforward theoretical avenue for approximations of increasing sophistication, but do not usually provide any qualitative chemical information about the system. We can derive such information via post-processing using natural bond orbital (NBO) analysis, which p...
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Journal title:
quarterly journal of applied chemical researchPublisher: islamic azad university, karaj branch
ISSN 2008-3815
volume 6
issue 1 2012
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