Solvent, Isomers and Vibrational Effects in DFT Calculations for the NMR Spin-Hamiltonian Parameters of Alanine
2010 IEEE International Conference on Imaging Systems and Techniques(2010)
Abstract
DFT calculations of the 1H chemical shifts and spin-spin coupling constant have been performed for the brain metabolite alanine. Contributions from solvent, isomers and zero-point vibrational corrections have been evaluated. Comparison with experiment demonstrate that all these effects are necessary to improve the agreement between calculated and experimental data.
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Key words
brain models,discrete Fourier transforms,DFT calculations,NMR spin-Hamiltonian parameters,alanine,brain metabolite alanine,isomers,spin-spin coupling constant,vibrational effects,zero-point vibrational corrections,1H spin Hamiltonian parameters,DFT/B3LYP calculations,alanine
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