A simple method for predicting the frequency of the infrared inactive carbonyl stretching mode in LM(CO)5 molecules with C4V symmetry |
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Authors: | Elvan
zcan Üstün Cemal Kaya |
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Institution: | Department of Chemistry, Cumhuriyet University, 58140 Sivas, Turkey |
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Abstract: | The paper presents a new method for predicting the frequency of the b1 mode, which is infrared-inactive, in complexes of the type LM(CO)5 belonging to C4V point group. The method was based on the relation λ3=λ4+(1?δ/δ)](λ1?λ2), where δ=(λ1?λ2)/(λ1?λ2+λ3?λ4), λ1, λ2, λ3 and λ4 are the λ parameters of the , , b1 and e modes, respectively. For a large numbers of complexes of the type LM(CO)5 the average value of δ was found to be 0.80, with a standard deviation of 0.02. With the use of average value of δ, the frequencies of b1 mode were estimated. The result obtained indicated that there exists a rather good fit between observed and calculated frequencies, with a mean error of 2.7 cm?1. In addition, it was shown that the δ parameter can be used as a criterion of the correct band assignment for the complexes understudy. |
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Keywords: | Pentacarbonyls Infrared spectra CO-factored force field |
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