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CO bonding in FeN4 complexes and the effect of the macrocycle ligand: A DFT study

✍ Scribed by Silva, Adilson Luís Pereira; de Almeida, Luciano Farias; Marques, Aldaléa Lopes Brandes; Varela, Jaldyr de Jesus Gomes; Tanaka, Auro Atsushi; da Silva, Albérico Borges Ferreira

Book ID
122134988
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
752 KB
Volume
67
Category
Article
ISSN
0277-5387

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## Abstract A PCM continuum model, at the B3LYP, B3P86, and B3PW91 three‐parameter hybrid DFT methods with 6‐311G\*\* basis set, is used to study the bond dissociation energies (BDEs) of benzyl nitrites. Compared the computed results with the experimental values, it is noted that B3PW91 functional