Large pi-systems containing W–N=N–W groups
| العنوان: | Large pi-systems containing W–N=N–W groups |
|---|---|
| المؤلفون: | Pere Vilarrubias |
| المصدر: | Canadian Journal of Chemistry. 95:214-221 |
| بيانات النشر: | Canadian Science Publishing, 2017. |
| سنة النشر: | 2017 |
| مصطلحات موضوعية: | Pi system, Chemistry, Organic Chemistry, 02 engineering and technology, General Chemistry, Conjugated system, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Bond order, Catalysis, 0104 chemical sciences, Partial charge, Atomic orbital, Polymerization, Computational chemistry, Pi, Molecular orbital, 0210 nano-technology |
| الوصف: | The compound Cl–W(Mes)3–N=N–W(Mes)3–Cl can polymerize, giving large inorganic pi systems containing N2 and W(Mes)3, where Mes = mesityl. Some of these compounds have been studied in the present paper using B3LYP functional. A description of the molecular orbitals from the pi system is given, explaining the role of the mesityl groups, the terminal chlorines, and the d atomic orbitals from W in the whole conjugated system. Other data such as bond order, atomic partial charges, or geometry are studied. These compounds are also compared with some hypothetical derivatives. |
| تدمد: | 1480-3291 0008-4042 |
| DOI: | 10.1139/cjc-2016-0432 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::15b6e480bf46a6225e50ee3228291533 https://doi.org/10.1139/cjc-2016-0432 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi...........15b6e480bf46a6225e50ee3228291533 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14803291 00084042 |
|---|---|
| DOI: | 10.1139/cjc-2016-0432 |