Reduction of Nitroaromatic Compounds on the Surface of Metallic Iron: Quantum Chemical Study

Reduction of Nitroaromatic Compounds on the Surface of Metallic Iron: Quantum Chemical Study

Abstract: The initial reduction steps of nitroaromatic compounds on the surface of metallic iron have been studied theoretically using nitrobenzene (NB) as a representative of nitroaromatic compounds. The quantum chemical cluster approximation within the semiempirical Neglect of Diatomic Differentia...

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Bibliographic Details
Main Authors: Jerzy Leszczynski, Danuta Leszczynska, William Davis, Christian J. Mcgrath, Alexander Pelmenschikov, Igor Zilberberg
Format: Article
Language:English
Published: MDPI AG 2002-07-01
Series:International Journal of Molecular Sciences
Subjects:
Nitroaromatic compounds
Semiempirical method NDDO/MC
Nitrobenzene reduction
Metallic iron
Nitrosobenzene
Online Access:http://www.mdpi.com/1422-0067/3/7/801/

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http://www.mdpi.com/1422-0067/3/7/801/

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