Abstract
Abstract The relation between the IR data and the quantum-chemical indices. calculated by the CNDO/2 method has been studied. The linear relationship between the experimentally measured °C≡N and the corresponding Wiberg bond index (WC≡N) has been found for the series of conjugated nitriles including neutral molecules. anion - radicals and dianions. The changes in the intensity of the stretching C≡N vibration on transition from a neutral molecule into anion - radical and dianion have been investigated by the CNDO/2 method. The calculated values for δμ/δQCN show that in the order: neutral molecule, anion - radical and dianion the IR intensity of the stretching C≡N vibration significantly increases.
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