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- W2950205121 abstract "A zwitterionic dimer model constructed of inter-molecular -N-H⋯O bonding has been proposed for the solid sample of DL-3-Aminoisobutyric acid consistent with IR absorption and Raman spectral features measured in the 3500-400/50 cm-1. This zwitterionic dimer model in water as solvent has been computed at B3LYP/6-311++G(d,p) and B3LYP-D3/6-311++G(d,p) levels including Grimme's dispersion correction associated with the -N-H⋯O interaction and SCRF-SMD method. Of the several possible monomer and dimer conformational structures, the most stable dimer constructed of two zwitterion monomer units has produced vibrational modes due to the -NH3+ cation and -CO2‾ anion involved in the -N-H⋯O bonding in fair agreement with the observed broad but composite IR modal features near the 3500-2000 cm-1. Except for the frequency of asymmetric stretching mode of the -NH3+ cation, its symmetric and bending modes agree with the observed values. As for the -CO2‾ anion, the frequencies of all of its modes are in good agreement with the experiment. Natural bond orbital (NBO), molecular electrostatic potential (MEP), atoms-in-molecules (AIM) and non-covalent interaction (NCI) analyses have been used to understand electronic characterization of the -N-H⋯O bonding." @default.
- W2950205121 created "2019-06-27" @default.
- W2950205121 creator A5027913720 @default.
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- W2950205121 date "2019-06-01" @default.
- W2950205121 modified "2023-10-12" @default.
- W2950205121 title "DL-3-Aminoisobutyric acid: vibrational, NBO and AIM analysis of N–H⋯O bonded-zwitterionic dimer model" @default.
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- W2950205121 doi "https://doi.org/10.1016/j.heliyon.2019.e01933" @default.
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