Structural, intramolecular hydrogen bonding and vibrational studies on 3-amino-4-methoxy benzamide using density functional theory

Journal of Chemical Sciences

S KALYANARAMAN1¹  G SUBHAPRIYA¹  S GANDHIMATHI³  V KRISHNAKUMAR⁴  N SURUMBARKUZHALI² 

[1] PG & Research Department of Physics, Sri Paramakalyani College, Alwarkurichi 627 412, India$$;Department of Physics, Government Arts College (Autonomous), Salem 636 007, India$$;Department of Chemistry, Sri Paramakalyani College, Alwarkurichi 627412, India$$;Department of Physics, Periyar University, Salem 636 011, India$$

关键词: Amino methoxy benzamide;    DFT;    vibrational analysis;    intramolecular hydrogen bonding.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

An extensive theoretical study on the molecular structure and vibrational analysis of 3-amino-4- methoxy benzamide (3A4MBA) was undertaken using density functional theoretical (DFT) method. The possibility of formation of intramolecular hydrogen bonding was identified from structural parameter analysis and confirmed with the natural bond orbital (NBO), molecular electrostatic potential (MEP) and natural charge analysis. The harmonic oscillator model of aromaticity (HOMA) index elucidated the impact of hydrogen bonding in the ring. Intramolecular hydrogen bonding energy has been calculated from topological study. The lowwavenumber vibrational modes obtained from experimental FT-Raman spectrum also supported the presence of hydrogen bonding. Bands are assigned for vibrational frequencies using DFT/B3LYP/6-311++G** level of theory.

【 授权许可】

Unknown