Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione

Abstract

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(3-methoxyphenyl) piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione have been investigated experimentally and theoretically using Gaussian09 software package. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Gauge-including atomic orbital (1)H NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. Molecular Electrostatic Potential was performed by the DFT method and the infrared and Raman intensities have also been reported. First hyperpolarizability is calculated in order to find its role in non-liner optics. The calculated geometrical parameters (SDD) are in agreement with that of similar derivatives. Mulliken's net charges have been calculated and compared with the atomic natural charges.

Keywords: Azatricyclo; FT-IR; FT-Raman; Hyperpolarizability; PED.