title: Molecular structure, electronic property and vibrational spectroscopy of C24-glycine and Gd@C24-glycine complexes.
abstract: Structure, electronic property and vibrational spectroscopy of C(24)-glycine and Gd@C(24)-glycine were systematically explored using the hybrid DFT-B3LYP functional. The interaction between empty C(24) cage and the smallest amino acid (glycine) was also investigated. It was found that the glycine molecule is energetically favorable to interact with the Mid-site on the C(24) cage through the amino nitrogen active site, rather than Top-site. The endohedral Gd atom increases the volume of the cage by around 6.7-9.8%. Analysis of frontier molecular orbitals reveals that the Gd@C(24)-glycine has the low-kinetic stability, being consistent with its thermodynamic property reflected by dissociation energy. We also see that the VIE and VEA of empty C(24) cage are slightly affected by absorbed glycine and endohedral Gd atom. Additionally, the assignments of simulated IR spectra are explored. The work may provide a theoretical reference for further application related structurally to potential antitumour activity.
authors.affiliation: Department of Orthopedic, The Second Affiliated Hospital of Harbin Medical University, Harbin 150086, Heilongjiang Province, PR China.
authors.forename: Liang
authors.initials: L
authors.lastname: Xu
authors.forename: Chao
authors.initials: C
authors.lastname: Li
authors.forename: Feng
authors.initials: F
authors.lastname: Li
authors.forename: Xiaojun
authors.initials: X
authors.lastname: Li
authors.forename: Shuqing
authors.initials: S
authors.lastname: Tao
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D005682:Gadolinium / Q000737:chemistry*; D005998:Glycine / Q000031:analogs & derivatives*; D008958:Models, Molecular; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics
chemical_list: D056831:Coordination Complexes; D037741:Fullerenes; D005682:Gadolinium; D005998:Glycine