The dipnictenes R-E=E′-R′ (E=P, As, Sb, Bi) revisited: a TDDFT and multi-reference study of some aspects of its electronic spectroscopy
| العنوان: | The dipnictenes R-E=E′-R′ (E=P, As, Sb, Bi) revisited: a TDDFT and multi-reference study of some aspects of its electronic spectroscopy |
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| المؤلفون: | Pere Vilarrubias |
| المصدر: | Molecular Physics. 115:2597-2604 |
| بيانات النشر: | Informa UK Limited, 2017. |
| سنة النشر: | 2017 |
| مصطلحات موضوعية: | chemistry.chemical_classification, Double bond, 010405 organic chemistry, Biophysics, Analytical chemistry, Time-dependent density functional theory, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Electron spectroscopy, Spectral line, 0104 chemical sciences, chemistry, Physical and Theoretical Chemistry, Molecular Biology |
| الوصف: | Compounds with double bonds Terp-E=E′-Terp (E, E'=P, As, Sb or Bi; Terp=-C6H3-2,6 (C6H5)2) have been studied using DFT. These compounds have been used as a model for other compounds with larger substituents. Some bands of its electronic spectroscopy have been calculated using TDDFT, and the results show high correlation with experimental data, when available. In Bi-containing compounds, the origin of some weak bands in the calculated spectra and also in experimental data is unclear. An assignation of these bands is suggested, wedding the experimental data with calculated and theoretical results. These bands could be weak singlet–triplet transitions, partially allowed by spin-orbit coupling only in Bi-containing compounds. A theoretical estimation of the energy of these bands is achieved using CASSCF and MR-MP2. |
| تدمد: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2017.1338366 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::454c02d2778c953899cb6be81d80d6cc https://doi.org/10.1080/00268976.2017.1338366 |
| رقم الانضمام: | edsair.doi...........454c02d2778c953899cb6be81d80d6cc |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 13623028 00268976 |
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| DOI: | 10.1080/00268976.2017.1338366 |