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This paper reports the application of a scaled ab initio density-functional theory (DFT) at B3LYP/ccpvtz level to calculate the vibrational spectrum of α-carboline (9H-pyrido[2,3-b]indole), αCB, as well as the comparison of theoretical results with the experimental spectra. They have been recorded in Cl 3 CD solution and in solid KBr pellets in the 4000–700cm −1 range. To test the...
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