Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2004-01-01

Overtone spectra of aniline derivatives.

Vineet Kumar Rai, Amareswar Rai, D K Rai, S B Rai

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 60(1-2) , 53-6, (2004)

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Abstract

Overtone spectra of 2-ethylaniline, N-methylaniline, N-ethylaniline, N,N-dimethylaniline and N,N-diethylaniline have been studied in 2500-15000 cm(-1) region. Vibrational frequency and anharmonicity constants for aryl/alkyl C-H stretch and N-H stretch vibrations have been determined. The effect of substitution of C(2)H(5) group on the ortho position in the ring and CH(3)/C(2)H(5) at the positions of the H-atom in NH(2) group has been studied in these molecules. It is noted that the aryl C-H stretching frequency and the N-H stretching frequency is appreciably increased due to the replacement of H in NH(2) group by CH(3)/C(2)H(5). These experimental observations are well supported by theoretical calculations for charge density on N-atom using molecular orbital AM(1) method.