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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todo:paper_00404020_v40_n21_p4227_Nudelman2023-10-03T14:50:33Z Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles Nudelman, N.S. Mac Cormack, P. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00404020_v40_n21_p4227_Nudelman |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
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. |
| format |
JOUR |
| author |
Nudelman, N.S. Mac Cormack, P. |
| spellingShingle |
Nudelman, N.S. Mac Cormack, P. Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles |
| author_facet |
Nudelman, N.S. Mac Cormack, P. |
| author_sort |
Nudelman, N.S. |
| title |
Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles |
| title_short |
Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles |
| title_full |
Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles |
| title_fullStr |
Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles |
| title_full_unstemmed |
Theoretical calculations of chemical interactions-111. The reaction of halonitrobenzenes with nucleophiles |
| title_sort |
theoretical calculations of chemical interactions-111. the reaction of halonitrobenzenes with nucleophiles |
| url |
http://hdl.handle.net/20.500.12110/paper_00404020_v40_n21_p4227_Nudelman |
| work_keys_str_mv |
AT nudelmanns theoreticalcalculationsofchemicalinteractions111thereactionofhalonitrobenzeneswithnucleophiles AT maccormackp theoreticalcalculationsofchemicalinteractions111thereactionofhalonitrobenzeneswithnucleophiles |
| _version_ |
1807324529565892608 |