Molecular Structure, Vibrational Spectra of Glycozolidal (2, 7-dimethoxy- 9H-carbazole-3-carbaldehyde, C15H13NO3), Using Density Functional Theory

摘要

This work is devoted to theoretical study on molecular structure of glycozolidal. The equilibrium geometry, harmonic vibrational frequencies and infrared intensities were calculated by density functional B3LYP methods with the LanL2DZ basis set and were interpreted in terms of potential energy distribution (PED) analysis. The internal coordinates were optimized repeatedly for many times to maximize the PED contributions. The thermodynamic functions and electronic properties of the title compound were also performed at B3LYP/ LanL2DZ level of theory