DFT calculations of isomer effects upon NMR spin-Hamiltonian parameters of prostate polyamines

Autor:	Z. Atieh, Abdul-Rahman Allouche, M. Aubert-Frécon
Rok vydání:	2010
Předmět:	Coupling constant Chemistry Chemical shift Analytical chemistry Condensed Matter Physics Biochemistry Spectral line Spermidine chemistry.chemical_compound Putrescine Physical chemistry Molecule Density functional theory Physical and Theoretical Chemistry Conformational isomerism
Zdroj:	Journal of Molecular Structure: THEOCHEM. 945:104-109
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2010.01.017
Popis:	1 H Nuclear Magnetic Resonance (NMR) spin-Hamiltonian parameters: chemical shifts δ and spin–spin coupling constants J have been calculated using density functional theory, for the three polyamines: putrescine, spermidine and spermine present in prostate tissue. The Boltzmann weighted average of the chemical shifts and spin–spin coupling constants over a large number of stable conformers have been evaluated for each molecule. The comparison of such average chemical shifts with experimental values shows a significant improvement from values corresponding to the lowest-energy conformers, with rms errors of 0.15 ppm for putrescine and 0.05 ppm for both spermidine and spermine. From the comparison between spectra simulated from calculated δ and J parameters and experimental ones, the B3LYP/6-311++G** level of theory was seen to be a good compromise between accuracy and computational costs.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c6b6208891d629bfe050b6e9b397b568 https://doi.org/10.1016/j.theochem.2010.01.017 Zobrazit plný text záznamu Full Text from ScienceDirect