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• W2010453962 abstract "The substitution effects on the geometry and the electronic structure of the ferrocene are systematically and comparatively studied using the density functional theory. It is found that NH2 and OH substituents exert different influence on the geometry from CH3, SiH3, PH2, and SH substituents. The topological analysis shows that all the CC bonds in a–g are typical opened-shell interactions while the FeC bonds are typical closed-shell interactions. NBO analysis indicates that the cooperated interaction of d → π* and feedback π → d + 4s enhances the Fe-ligand interaction. The energy partitioning analysis demonstrates that the substituents with the second row elements lead to stronger iron-ligand interactions than those with the third row elements. The molecular electrostatic potential predicts that the electrophiles are expected to attack preferably the N, O, P, or S atoms in FerNH2, FerOH, FerPH2, and FerSH, and attack the ring C atoms in FerSiH3 and FerCH3. In turn, the nucleophiles are supposed to interact predominantly by attacking the hydrogen atoms. The simulated theoretical excitation spectra show that the maximum absorption peaks are red-shifted when the substituents going from second row elements to the third row elements. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007" @default.
• W2010453962 created "2016-06-24" @default.
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• W2010453962 date "2007-01-01" @default.
• W2010453962 modified "2023-09-30" @default.
• W2010453962 title "Substitution effect on the geometry and electronic structure of the ferrocene" @default.
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• W2010453962 doi "https://doi.org/10.1002/jcc.20629" @default.
• W2010453962 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17607720" @default.
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