Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles
Potential o-zwitterionic complexes formed between fluorobenzene, p- and o-nitrofluorobenzene with ammonia and amide ion where calculated by CNDU, INDO and MNDO semiempirical methods with a wide geometry optimization. Data for bond lengths, bond angles and charge densities are given. In the case of t...
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| Autores principales: | , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00404020_v40_n21_p4227_Nudelman |
| Aporte de: |
| Sumario: | Potential o-zwitterionic complexes formed between fluorobenzene, p- and o-nitrofluorobenzene with ammonia and amide ion where calculated by CNDU, INDO and MNDO semiempirical methods with a wide geometry optimization. Data for bond lengths, bond angles and charge densities are given. In the case of the complexes with ammonia the reaction coordinate was also calculated by the MNDO procedure. The obtained results show that theoretical calculations can provide useful data on these type of complexes and provide models for systems not amenable to experiment yet. © 1984. |
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