Molecular dynamics of 1-decanol in solution studied by NMR coupled relaxation and stochastic dynamic simulations

Autor:	David M. Grant, Tian Xiang. Xiang, Charles L. Mayne, W. J. Horton, Fang Liu
Rok vydání:	1992
Předmět:	Hydrogen Chemistry Hydrogen bond chemistry.chemical_element General Chemistry Nuclear magnetic resonance spectroscopy Biochemistry Catalysis Molecular dynamics Colloid and Surface Chemistry Chemical physics Yield (chemistry) Physical chemistry Molecule Anisotropy Brownian motion
Zdroj:	Journal of the American Chemical Society. 114:5281-5294
ISSN:	1520-5126 0002-7863
DOI:	10.1021/ja00039a045
Popis:	The isotopic 13 C labeled 1-decanols at positions 1, 5, and 9 have been synthesized and their dynamics in (CD 3 O-CD 2 CD 2 ) 2 O, CD 3 CD 2 OD, and CD 2 Cl 2 solvents have been studied by 13 C-coupled relaxation methods. The experiments were performed in the temperature range of 245-298 K. The data were fitted the Redfield theory of nuclear spin relaxation to yield dipolar spectral densities which were then transformed into Cartesian correlation times. The Cartesian correlation times obtained experimentally have a strong bearing on local anisotropic motion and suggests that the size of groups attached to agiven carbon and also hydrogen between 1-decanol and the various solvent molecules have a profound efect on local segmental motion
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6f1b86ef02a5fcdae2bd4cb364f875c6 https://doi.org/10.1021/ja00039a045 Zobrazit plný text záznamu