Dipole-bound anions of beta-alanine: canonical and zwitterionic conformers.
The remarkable stabilities of the dipole-bound anions of the canonical and zwitterionic conformers of beta-alanine are predicted at the high level of theories, in which the former is the global minimum and the latter, the anti zwitterionic anion, is the local minimum. In contrast to the dipole-bound anions of glycine, the gauche zwitterionic anion of beta-alanine is an unstable conformer. The vertical electron detachment energies for the canonical and anti zwitterionic anions are 58 and 1145 meV, respectively. The photodetachment electron spectrum of the canonical anion is theoretically simulated on the basis of the Franck-Condon factor calculations.
Hefei National Laboratory for Physical Sciences at Microscale, Laboratory of Bond Selective Chemistry, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China. sxtian@ustc.edu.cn
Shan Xi
SX
Tian
D000838:Anions / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D011789:Quantum Theory; D014732:Vibration; D015091:beta-Alanine / Q000737:chemistry*
D000838:Anions; D015091:beta-Alanine