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Rayón VM, Redondo P, Valdés H, et al. Polyisocyanides of titanium. J Phys Chem A. 2009;113(8):1574-7doi: 10.1021/jp809339f.
Rayón, V. M., Redondo, P., Valdés, H., Barrientos, C., & Largo, A. (2009). Polyisocyanides of titanium. The journal of physical chemistry. A, 113(8), 1574-7. https://doi.org/10.1021/jp809339f
Rayón, Víctor M, et al. "Polyisocyanides of titanium." The journal of physical chemistry. A vol. 113,8 (2009): 1574-7. doi: https://doi.org/10.1021/jp809339f
Rayón VM, Redondo P, Valdés H, Barrientos C, Largo A. Polyisocyanides of titanium. J Phys Chem A. 2009 Feb 26;113(8):1574-7. doi: 10.1021/jp809339f. Epub 2009 Jan 22. PMID: 19161292.
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J Phys Chem A. 2009 Feb 26;113(8):1574-7. doi: 10.1021/jp809339f. Epub 2009 Jan 22.

Polyisocyanides of titanium.

The journal of physical chemistry. A

Víctor M Rayón, Pilar Redondo, Haydee Valdés, Carmen Barrientos, Antonio Largo

Affiliations

  1. Departamento de Quimica Fisica y Quimica Inorganica, Facultad de Ciencias, Universidad de Valladolid, 47005 Valladolid, Spain.

PMID: 19161292 DOI: 10.1021/jp809339f

Abstract

Neutral Ti[CN](n) complexes have been investigated with quantum chemistry techniques. According to our theoretical predictions, these complexes are shown to prefer isocyanide arrangements. Therefore, these compounds are good candidates to be the first polyisocyanides to be characterized. The theoretical calculations predict Ti(NC)(4), a methane-like tetrahedral structure with four isocyanide ligands, as the most stable neutral complex. The fact that the isocyanide ligand is a better pi-donor than the cyanide one seems to be the key factor for the preference for isocyanides in neutral titanium complexes.

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