title: Conformational and vibrational analyses of meta-tyrosine: An experimental and theoretical study.
abstract: M-tyrosine is one kind of positional isomer of tyrosine which is widely applied in agrichemical, medicinal chemistry, and food science. However, the structural and vibrational features of m-tyrosine have not been reported or systematically investigated. In this work, potential energy surface (PES) calculations were used for searching and determining the stable zwitterionic conformers of m-tyrosine, and the Raman spectra of m-tyrosine and deuterated m-tyrosine were measured and interpreted based on theoretical computation. For the spectral simulation, several DFT-based quantum chemistry (QC) methods were employed, and the M06-2X functional with SMD solvent model was found to be best in reproducing the Raman spectra and geometrical property. As such, this study has not only presented a detailed study of m-tyrosine's vibrational property which is lack in the literature, but also may shed some light on the optimal choice of QC methods for calculation of conformations and vibrational properties of zwitterionic amino acids.
authors.affiliation: Key Laboratory of Ion Beam Bioengineering, Institute of Technical Biology and Agriculture Engineering, Hefei Institutes of Physical Science, Chinese Academy of Sciences and Anhui Province, PR China.
authors.forename: Guohua
authors.initials: G
authors.lastname: Yao
authors.affiliation: Key Laboratory of Ion Beam Bioengineering, Institute of Technical Biology and Agriculture Engineering, Hefei Institutes of Physical Science, Chinese Academy of Sciences and Anhui Province, PR China.
authors.forename: Jingjing
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Ion Beam Bioengineering, Institute of Technical Biology and Agriculture Engineering, Hefei Institutes of Physical Science, Chinese Academy of Sciences and Anhui Province, PR China; University of Science & Technology of China, Hefei, Anhui 230026, PR China. Electronic address: huangq@ipp.ac.cn.
authors.forename: Qing
authors.initials: Q
authors.lastname: Huang
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D008962:Models, Theoretical; D008968:Molecular Conformation; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014443:Tyrosine / Q000737:chemistry*; D014732:Vibration
chemical_list: D000596:Amino Acids; D012997:Solvents; D014443:Tyrosine; C015566:3-tyrosine
keywords: Amino acid; DFT-D3; Meta-tyrosine; Raman spectrum; SMD solvent model