title: Spectroscopic and density functional theory studies of trans-3-(trans-4-imidazolyl)acrylic acid.
abstract: The structural parameters, thermodynamic properties and vibrational frequencies of the optimised geometry of trans-3-(trans-4-imidazolyl)acrylic acid have been determined from B3LYP methods with 6-311++G(**) and cc-pVTZ basis sets. The effects of substituents (acrylyl group) on the imidazole vibrational frequencies are analysed. The vibrational frequencies of the fundamental modes of trans-3-(trans-4-imidazolyl)acrylic acid have been precisely assigned and analysed and the theoretical results are compared with the experimental vibrations. (1)H and (13)C NMR isotropic chemical shifts are calculated and the assignments made are compared with the experimental values. The energies of important MO's of the compound are also determined from DFT method. The total electron density and electrostatic potential of the compound are determined by natural bond orbital analysis. Various reactivity and selectivity descriptors such as chemical hardness, chemical potential, softness, electrophilicity, nucleophilicity and the appropriate local quantities employing natural population analysis (NPA) are calculated.
authors.affiliation: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India. Electronic address: varjunftir@yahoo.com.
authors.forename: V
authors.initials: V
authors.lastname: Arjunan
authors.affiliation: Research and Development Centre, Bharathiar University, Coimbatore 641 046, India.
authors.forename: P
authors.initials: P
authors.lastname: Remya
authors.affiliation: Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry 605 008, India.
authors.forename: U
authors.initials: U
authors.lastname: Sathish
authors.affiliation: Department of Chemistry, Rajiv Gandhi College of Engineering and Technology, Puducherry 605 402, India.
authors.forename: T
authors.initials: T
authors.lastname: Rani
authors.affiliation: School of Sciences and Humanities, Vel Tech University, Avadi, Chennai 600 032, India.
authors.forename: S
authors.initials: S
authors.lastname: Mohan
mesh_terms: D000179:Acrylates / Q000737:chemistry*; D007093:Imidazoles / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D000179:Acrylates; D007093:Imidazoles; C036658:acrylic acid
keywords: DFT; FT-Raman; FTIR; NMR; trans-3-(trans-4-imidazolyl)acrylic acid