A new look into conformational, vibrational and electronic structure analysis of 3,4-dimethoxybenzonitrile

作者：Arjunan V^*; Devi L; Remya P; Mohan S

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2013, 113: 302-313.

DOI：10.1016/j.saa.2013.04.116

• FTIR
• FT-Raman
• NMR
• 3,4-Dimethoxybenzonitrile
• DFT
• NBO

The FTIR and FT-Raman spectra of 3,4-dimethoxybenzonitrile (34DMBN) have been analysed. Quantum chemical studies were performed with B3LYP method using 6-311++G(d,p), 6-31G(d,p) and cc-pVTZ basis sets. The electron donating effect of -OCH3 and electron withdrawing effect of -C N groups on the ring parameters were thoroughly analysed. The structural parameters, energies, thermodynamic properties, vibrational frequencies and the NBO charges of 34DMBN were determined. The H-1 and C-13 chemical shifts with respect to TMS were investigated and also calculated theoretically using the gauge independent atomic orbital method and compared with the experimental data. The delocalisation energy of different types of bonding interactions was investigated.

• 出版日期2013-9