Title :
Solvent, isomers and vibrational effects in DFT calculations for the NMR spin-Hamiltonian parameters of alanine
Author :
Atieh, Zeinab ; Allouche, Abdul-Rahman ; Aubert-Frécon, Monique ; Graveron-Demilly, Danielle
Author_Institution :
CNRS, Univ. de Lyon, Villeurbanne, France
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.
Keywords :
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; Amino acids; Atomic measurements; Chemical analysis; Geometry; Hydrogen; Magnetic resonance; Nuclear magnetic resonance; Protons; Solvents; Spectroscopy; 1H spin Hamiltonian parameters; DFT/B3LYP calculations; alanine;
Conference_Titel :
Imaging Systems and Techniques (IST), 2010 IEEE International Conference on
Conference_Location :
Thessaloniki
Print_ISBN :
978-1-4244-6492-0
DOI :
10.1109/IST.2010.5548473
