INFRARED INTENSITIES AND CALCULATION OF INFRARED BAND SHAPES OF CO STRETCHING VIBRATIONS IN SUBSTITUTED TUNGSTEN CARBONYL DERIVATIVES

Infrared band shapes of the carbonyl stretching vibrations in transition metal carbonyl compounds of the type cis-W-(CO)4L2 and cis-W(CO)4LL' have been calculated employing a Cauchy-Gauss product function. This technique has made it possible to assess accurately band frequencies and areas of v(CO) in transition metal compounds. Computed band envelopes and areas are in good agreement with those measured experimentally. Infrared intensity data, obtained with the aid of band shape analyses, have been analyzed assuming that each carbonyl stretching mode exhibits a characteristic MCO group moment derivative. These results have been employed in understanding the nature of the metal-ligand bonds in compounds where L2 = bipy, o-phen, tmed, diphos, arphos; L = P(C6H5)3 and L' = NHC5H10, NC5H5, C(OC2H5)R (R = CH3, CH2C6H5, C6H5); L = As(C6H5)3 and L' = C(OC2H5)CH3; and L = P(OCH2)3CC2H5 and L = C(OC2H5)CH3. 1973, American Chemical Society. All rights reserved.

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