Experimental and Theoretical Vibrational Study of the Oxotetrachlorochromate(V) Anion in [AsPh 4 ][CrOCl 4 ] | Zendy

Roldán M. L. | Zendy; Brandán S. A. | Zendy; Varetti E. L. | Zendy; Altabef A. Ben | Zendy

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Experimental and Theoretical Vibrational Study of the Oxotetrachlorochromate(V) Anion in [AsPh 4 ][CrOCl 4 ]

Author(s) -

Roldán M. L.,

Brandán S. A.,

Varetti E. L.,

Altabef A. Ben

Publication year - 2006

Publication title -

zeitschrift für anorganische und allgemeine chemie

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.354

H-Index - 66

eISSN - 1521-3749

pISSN - 0044-2313

DOI - 10.1002/zaac.200600219

Subject(s) - basis set , ion , raman spectroscopy , density functional theory , basis (linear algebra) , chemistry , infrared , molecular vibration , infrared spectroscopy , computational chemistry , atomic physics , physics , geometry , mathematics , quantum mechanics , organic chemistry

Infrared and Raman spectra were obtained for tetraphenylarsonium oxotetrachlorochromate(V), [AsPh 4 ][CrOCl 4 ]. Equilibrium geometry and vibrational frequencies for the anion, CrOCl 4 − , were studied employing Density Functional Theory (DFT) methods. A comparative theoretical study was performed in order to determine the best level of theory and basis set to reproduce the experimental structure parameters and vibrational frequencies. Such frequencies served as a basis for the calculation of the scaled quantum mechanical (SQM) force field for the anion. The obtained results were compared with those obtained previously for the VOCl 4 − anion.

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