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Proceedings 2019, 9(1), 27; https://doi.org/10.3390/ecsoc-22-05771

Comparison of Complex Formation Mechanisms in Hydrogen Abstraction Reaction between the Nitro Compound and Ammonia

Chemistry Department, Lobachevsky State University of Nizhni Novgorod, Nizhni Novgorod 603950, Russia
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Presented at the 22nd International Electronic Conference on Synthetic Organic Chemistry, 15 November– 15 December 2018; Available Online: https://sciforum.net/conference/ecsoc-22.
Published: 14 November 2018
PDF [343 KB, uploaded 20 March 2019]

Abstract

The present work aims to compare two possible pathways of a pre-reaction complex in the reaction of transfer of a hydrogen atom from ammonia to a nitro compound forming. Nitrobenzene, nitromethane, and HNO2 were used as nitro compounds. The proposed paths are: nitro compound intersystem crossing with a subsequent search for a substrate, or the formation of a complex with its subsequent excitation. The calculations were performed using TDPBE0/TDA/aug-cc-pVDZ method in NWChem-6.8 program. For verification purposes, some additional calculations were performed using RASCI/aug-cc-pVDZ method in PSI4 program. The location of the levels and the geometry of the complexes shows that the triplet complex (exciplex) is more stable than the singlet complex. The weak coupling between molecules in the singlet complex indicates that the probability of its excitation is very small. Moreover, there are experimental data, where the quantum yields of such reactions reach 0.3. The presented calculations confirm the mechanism of the nitro compound intersystem crossing with a subsequent search for a substrate.
Keywords: photoreduction; amines; nitro compound; excited state; hydrogen abstraction; photochemistry; quantum chemistry photoreduction; amines; nitro compound; excited state; hydrogen abstraction; photochemistry; quantum chemistry
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Ovsyannikov, D.; Lashchenov, V. Comparison of Complex Formation Mechanisms in Hydrogen Abstraction Reaction between the Nitro Compound and Ammonia. Proceedings 2019, 9, 27.

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