Solvent, Isomers and Vibrational Effects in DFT Calculations for the NMR Spin-Hamiltonian Parameters of Alanine

Atieh, Z.,Allouche, A.-R., Aubert-Fre&x03 con, M.,Graveron-Demilly, D.

2010 IEEE International Conference on Imaging Systems and Techniques（2010）

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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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