Charge transfer interaction and vibrational spectral investigation of 2-amino-5-nitropyridinium sulfamate

Abstract

A hetero aromatic nonlinear optical crystal, 2-amino-5-nitropyridinium sulfamate was synthesized by slow evaporation method. An optimized molecular structure and theoretical vibrational spectra were obtained and analyzed by use of density functional theory. The observed vibrational wavenumbers in the experimental spectra were compared with the calculated results. Scaled quantum mechanical force field methodology with normal coordinate analysis was used for the assignment of experimental infrared and Raman spectra. The second harmonic generation and photoluminescence properties of the crystal were studied. The charge transfer interaction between the donor acceptor moieties were obtained by means of natural bond orbital analysis.

Keywords:

• Charge transfer
• density functional theory
• natural bond orbital
• normal coordinate analysis
• Raman

Disclosure statement

No potential conflict of interest was reported by the authors.