Theoretical calculations of chemical interactions. Part 5. 1,1 -disubstituted 2,4,6-trinitrocyclohexadienylide ('meisenheimer') complexes
All-valence-electron MNDO SCF-MO calculations with almost complete geometry optimization have been performed on 1,1-dimethoxy-2,4,6- trinitrocyclohexadienylide. The computed geometrical parameters have been compared with X-ray data. Charge distributions have been calculated for this complex and for...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_1472779X_v_n2_p227_Nudelman |
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todo:paper_1472779X_v_n2_p227_Nudelman2023-10-03T16:18:01Z Theoretical calculations of chemical interactions. Part 5. 1,1 -disubstituted 2,4,6-trinitrocyclohexadienylide ('meisenheimer') complexes Nudelman, N.S. MacCormack, P. All-valence-electron MNDO SCF-MO calculations with almost complete geometry optimization have been performed on 1,1-dimethoxy-2,4,6- trinitrocyclohexadienylide. The computed geometrical parameters have been compared with X-ray data. Charge distributions have been calculated for this complex and for 2,4,6-trinitroanisole, and the differences in electron densities for each atom compared with the 1H and 13C n.m.r. chemical shifts for both compounds. Similar calculations have been performed for 1,1-difluoro-2,4,6-trinitrocyclohexadienylide and for picryl fluoride. The results have been compared with available 1H n.m.r. data. The reasonable good agreement between calculated and experimental data indicates that for these systems the MNDO method can be safely used to calculate properties of species not yet amenable to experiment. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_1472779X_v_n2_p227_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 |
All-valence-electron MNDO SCF-MO calculations with almost complete geometry optimization have been performed on 1,1-dimethoxy-2,4,6- trinitrocyclohexadienylide. The computed geometrical parameters have been compared with X-ray data. Charge distributions have been calculated for this complex and for 2,4,6-trinitroanisole, and the differences in electron densities for each atom compared with the 1H and 13C n.m.r. chemical shifts for both compounds. Similar calculations have been performed for 1,1-difluoro-2,4,6-trinitrocyclohexadienylide and for picryl fluoride. The results have been compared with available 1H n.m.r. data. The reasonable good agreement between calculated and experimental data indicates that for these systems the MNDO method can be safely used to calculate properties of species not yet amenable to experiment. |
| format |
JOUR |
| author |
Nudelman, N.S. MacCormack, P. |
| spellingShingle |
Nudelman, N.S. MacCormack, P. Theoretical calculations of chemical interactions. Part 5. 1,1 -disubstituted 2,4,6-trinitrocyclohexadienylide ('meisenheimer') complexes |
| author_facet |
Nudelman, N.S. MacCormack, P. |
| author_sort |
Nudelman, N.S. |
| title |
Theoretical calculations of chemical interactions. Part 5. 1,1 -disubstituted 2,4,6-trinitrocyclohexadienylide ('meisenheimer') complexes |
| title_short |
Theoretical calculations of chemical interactions. Part 5. 1,1 -disubstituted 2,4,6-trinitrocyclohexadienylide ('meisenheimer') complexes |
| title_full |
Theoretical calculations of chemical interactions. Part 5. 1,1 -disubstituted 2,4,6-trinitrocyclohexadienylide ('meisenheimer') complexes |
| title_fullStr |
Theoretical calculations of chemical interactions. Part 5. 1,1 -disubstituted 2,4,6-trinitrocyclohexadienylide ('meisenheimer') complexes |
| title_full_unstemmed |
Theoretical calculations of chemical interactions. Part 5. 1,1 -disubstituted 2,4,6-trinitrocyclohexadienylide ('meisenheimer') complexes |
| title_sort |
theoretical calculations of chemical interactions. part 5. 1,1 -disubstituted 2,4,6-trinitrocyclohexadienylide ('meisenheimer') complexes |
| url |
http://hdl.handle.net/20.500.12110/paper_1472779X_v_n2_p227_Nudelman |
| work_keys_str_mv |
AT nudelmanns theoreticalcalculationsofchemicalinteractionspart511disubstituted246trinitrocyclohexadienylidemeisenheimercomplexes AT maccormackp theoreticalcalculationsofchemicalinteractionspart511disubstituted246trinitrocyclohexadienylidemeisenheimercomplexes |
| _version_ |
1807321877739208704 |