“Experimental and theoretical vibrational study of the tetraphenylarsonium oxotetrachlorocromate (v) anion”

M. L. ROLDÁN; S. A. BRANDÁN; E. L. VARETTI; A. BEN ALTABEF

ZAAC

Wiley InterScience

Año: 2006 vol. 632 p. 2495 - 2499

1521-3749

Abstract. Infrared and Raman spectra were obtained for tetraphenylarsonium oxotetrachlorochromate(V), [AsPh4][CrOCl4]. Equilibrium geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 oxotetrachlorochromate(V), [AsPh4][CrOCl4]. Equilibrium geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 oxotetrachlorochromate(V), [AsPh4][CrOCl4]. Equilibrium geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 oxotetrachlorochromate(V), [AsPh4][CrOCl4]. Equilibrium geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 oxotetrachlorochromate(V), [AsPh4][CrOCl4]. Equilibrium geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 Infrared and Raman spectra were obtained for tetraphenylarsonium oxotetrachlorochromate(V), [AsPh4][CrOCl4]. Equilibrium geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 geometry and vibrational frequencies for the anion, CrOCl4 4][CrOCl4]. Equilibrium geometry and vibrational frequencies for the anion, CrOCl44 , 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 frequ- (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 frequ- (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 frequ- (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 frequ- (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 frequ- , 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 frequ- Introduction The [CrOCl4] anion was studied in the form of its tetraphenylarsonium salt as part of a series of vibrational studies on inorganic molecules or anions containing transition metals as central atoms. Such previous studies included the following chemical species: CrO2(NO3)2 [1], VO(NO3)3 [2], VO2X2 VO2X2 VO2X2 VO2X2 VO2X2 salt as part of a series of vibrational studies on inorganic molecules or anions containing transition metals as central atoms. Such previous studies included the following chemical species: CrO2(NO3)2 [1], VO(NO3)3 [2], VO2X2 VO2X2 VO2X2 VO2X2 VO2X2 salt as part of a series of vibrational studies on inorganic molecules or anions containing transition metals as central atoms. Such previous studies included the following chemical species: CrO2(NO3)2 [1], VO(NO3)3 [2], VO2X2 VO2X2 VO2X2 VO2X2 VO2X2 salt as part of a series of vibrational studies on inorganic molecules or anions containing transition metals as central atoms. Such previous studies included the following chemical species: CrO2(NO3)2 [1], VO(NO3)3 [2], VO2X2 VO2X2 VO2X2 VO2X2 VO2X2 salt as part of a series of vibrational studies on inorganic molecules or anions containing transition metals as central atoms. Such previous studies included the following chemical species: CrO2(NO3)2 [1], VO(NO3)3 [2], VO2X2 VO2X2 VO2X2 VO2X2 VO2X2 4] anion was studied in the form of its tetraphenylarsonium salt as part of a series of vibrational studies on inorganic molecules or anions containing transition metals as central atoms. Such previous studies included the following chemical species: CrO2(NO3)2 [1], VO(NO3)3 [2], VO2X2 VO2X2 VO2X2 VO2X2 VO2X2 2(NO3)2 [1], VO(NO3)3 [2], VO2X22X2 (X  halogen) [3], VOX3 (X  halogen) [4], VOCl4 VOCl4 VOCl4 VOCl4 VOCl4 (X  halogen) [3], VOX3 (X  halogen) [4], VOCl44 (and PCl4(and PCl4 ) [5]. The crystalline structure of [AsPh4][CrOCl4] was determined by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. The crystalline structure of [AsPh4][CrOCl4] was determined by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. The crystalline structure of [AsPh4][CrOCl4] was determined by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. The crystalline structure of [AsPh4][CrOCl4] was determined by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. The crystalline structure of [AsPh4][CrOCl4] was determined by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. ) [5]. The crystalline structure of [AsPh4][CrOCl4] was determined by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. 4][CrOCl4] was determined by Xray diffraction [6] but no detailed study is known about its vibrational properties. It should be mentioned that the oxotetrahalochromates are very difficult to synthesize and study because of their sensitivity to light, moisture and heat. Besides, these substances are often impurified with CrIII and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. proper understanding of the infrared and Raman spectra. III and CrVI compounds, which difficult a proper understanding of the infrared and Raman spectra. * Dr. A. Ben Altabef Instituto de Quý´mica Fý´sica, Facultad de Bioquý´mica, Quý´mica y Farmacia Universidad Nacional de Tucuma´n San Lorenzo 456 4000 Tucuma´n / R. Argentina Tel.: 54 381 4311044 Fax: 54 381 4248169 E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar Fax: 54 381 4248169 E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar Fax: 54 381 4248169 E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar Fax: 54 381 4248169 E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar Fax: 54 381 4248169 E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar 54 381 4311044 Fax: 54 381 4248169 E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar E-mail: altabef @fbqf.unt.edu.ar 54 381 4248169 E-mail: altabef @fbqf.unt.edu.ar 1) Members of the Carrera del Investigador Cientý´fico, CONICET (R. Argentina) Supporting information for this article is available on the WWW under http://www.wiley-vch.de/home/zaac or from the author (R. Argentina) Supporting information for this