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EnglishMolecular orbital calculations at HF and MP2 levels have been performed using the 6-3IG** basis set for full geometry optimization of the phenylenediamine isomers. Our results show that only a transoid conformer is found for o-phenylenediamine, whereas cis and trans conformers exist for m- and p-phenylenediamine. Vibrational normal modes have been also analyzed for the gas phase and in chloroform solution, and compared with experimental data we have obtained using FTIR spectroscopy. © 1998 Elsevier Science B.V.
Noto R., Leone M., La Manna G., Bruge F., & Fornili S.L. (1998). Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers. JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM, 422(1-3), 35-48.
| Data di pubblicazione: | 1998 |
| Titolo: | Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers |
| Autori: | |
| Citazione: | Noto R., Leone M., La Manna G., Bruge F., & Fornili S.L. (1998). Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers. JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM, 422(1-3), 35-48. |
| Rivista: | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/S0166-1280(97)00068-7 |
| Abstract: | Molecular orbital calculations at HF and MP2 levels have been performed using the 6-3IG** basis set for full geometry optimization of the phenylenediamine isomers. Our results show that only a transoid conformer is found for o-phenylenediamine, whereas cis and trans conformers exist for m- and p-phenylenediamine. Vibrational normal modes have been also analyzed for the gas phase and in chloroform solution, and compared with experimental data we have obtained using FTIR spectroscopy. © 1998 Elsevier Science B.V. |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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