A combined experimental (IR, Raman and UV-Vis) and quantum chemical study of canadine

作者：Joshi Bhawani Datt; Srivastava Anubha; Tandon Poonam^*; Jain Sudha; Ayala A P

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2018, 191: 249-258.

DOI：10.1016/j.saa.2017.10.008

• CAD
• Ab initio
• DFT
• Vibrational spectroscopy
• NBO
• NLO properties

Plant based natural products cover a major sector of the medicinal field, as such focus on plant research has been increased all over the world. As an attempt to aid that research, we have performed structural and spectroscopic analysis of a natural product, an alkaloid: canadine. Both ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP using 6-311 ++G(d,p) basis set were used for the calculations. The calculated vibrational frequencies were scaled and compared with the experimental infrared and Raman spectra. The complete vibrational assignments were made using potential energy distribution. The structure-activity relation has also been interpreted by mapping electrostatic potential surface and evaluating the reactivity descriptors, which are valuable information for quality control of medicines and drug-receptor interactions. Natural bond orbital analysis has also been performed to understand the stability and hyperconjugative interactions of the molecule. Furthermore, UV-Vis spectra have been recorded in an ethanol solvent (EtOH) and the electronic property has been analyzed employing TD-DFT for both gaseous and solvent phase. The HOMO and LUMO calculation with their energy gap show that charge transfer occurs within the molecule. Additionally, the nonlinear optical properties of the title compound have been interpreted that predicts it's the best candidate for the NLO materials.

• 出版日期2018-2-15