natural bond orbital (nbo) population analysis of iridabenzene (c5h5ir)(ph3)3
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منابع مشابه
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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عنوان ژورنال:
quarterly journal of applied chemical researchناشر: islamic azad university, karaj branch
ISSN 2008-3815
دوره 6
شماره 1 2012
میزبانی شده توسط پلتفرم ابری doprax.com
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