AB-INITIO CALCULATIONS AND VIBRATIONAL-SPECTRA OF 5-METHOXY INDOLE

Polarized Fourier transformed infrared (FT-IR) spectra of partially or iented 5-methoxy indole crystals and the Raman spectra of the melt and polycrystalline 5-methoxy indole are reported. Solvent effect study o n the IR spectrum of 5-methoxy indole is also reported. Observed frequ encies for normal modes are compared with those calculated from normal mode coordinate analysis carried out on the basis of ab initio force fields using the 3-21G basis set theoretical optimized geometry. The m anifestations of the NH-pi interaction in the vibrational spectra are discussed. (C) 1997 Elsevier Science B.V.