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Theoretical and experimental studies...

Roehrich, Adrienne M.

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Theoretical and experimental studies in nuclear magnetic resonance.

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Theoretical and experimental studies in nuclear magnetic resonance./
Author:	Roehrich, Adrienne M.
Description:	233 p.
Notes:	Source: Dissertation Abstracts International, Volume: 71-09, Section: B, page: 5491.
Contained By:	Dissertation Abstracts International71-09B.
Subject:	Chemistry, Physical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3412927
ISBN:	9781124124919

Theoretical and experimental studies in nuclear magnetic resonance.
Roehrich, Adrienne M.

Theoretical and experimental studies in nuclear magnetic resonance. - 233 p.

Source: Dissertation Abstracts International, Volume: 71-09, Section: B, page: 5491.

Thesis (Ph.D.)--The University of Nebraska - Lincoln, 2010.

Nuclear magnetic resonance (NMR) is a tool used to probe the physical and chemical environments of specific atoms in molecules. This research explored small molecule analogues to biological materials to determine NMR parameters using ab initio computations, comparing the results with solid-state NMR measurements. Models, such as dimethyl phosphate (DMP) for oligonucleotides or CuCl for the active site of the protein azurin, represented computationally unwieldy macromolecules. 31P chemical shielding tensors were calculated for DMP as a function of torsion angles, as well as for the phosphate salts, ammonium dihydrogen phosphate (ADHP), diammonium hydrogen phosphate, and magnesium dihydrogen phosphate. The computational DMP work indicated a problem with the current standard 31P reference of 85% H3PO 4(aq.). Comparison of the calculations and experimental spectra for the phosphate salts indicated ADHP might be a preferable alternative as a solid state NMR reference for 31P. Experimental work included magic angle spinning experiments on powder samples using the UNL chemistry department's Bruker Avance 600 MHz NMR to collect data to determine chemical shielding anisotropies. For the quadrupolar nuclei of copper and scandium, the electric field gradient was calculated in diatomic univalent metal halides, allowing determination of the minimal level of theory necessary to compute NMR parameters for these nuclei.

ISBN: 9781124124919Subjects--Topical Terms:

560527
Chemistry, Physical.

Theoretical and experimental studies in nuclear magnetic resonance.
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500 $a Adviser: Gerard S. Harbison.
502 $a Thesis (Ph.D.)--The University of Nebraska - Lincoln, 2010.
520 $a Nuclear magnetic resonance (NMR) is a tool used to probe the physical and chemical environments of specific atoms in molecules. This research explored small molecule analogues to biological materials to determine NMR parameters using ab initio computations, comparing the results with solid-state NMR measurements. Models, such as dimethyl phosphate (DMP) for oligonucleotides or CuCl for the active site of the protein azurin, represented computationally unwieldy macromolecules. 31P chemical shielding tensors were calculated for DMP as a function of torsion angles, as well as for the phosphate salts, ammonium dihydrogen phosphate (ADHP), diammonium hydrogen phosphate, and magnesium dihydrogen phosphate. The computational DMP work indicated a problem with the current standard 31P reference of 85% H3PO 4(aq.). Comparison of the calculations and experimental spectra for the phosphate salts indicated ADHP might be a preferable alternative as a solid state NMR reference for 31P. Experimental work included magic angle spinning experiments on powder samples using the UNL chemistry department's Bruker Avance 600 MHz NMR to collect data to determine chemical shielding anisotropies. For the quadrupolar nuclei of copper and scandium, the electric field gradient was calculated in diatomic univalent metal halides, allowing determination of the minimal level of theory necessary to compute NMR parameters for these nuclei.
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773 0 $t Dissertation Abstracts International $g 71-09B.
790 1 0 $a Harbison, Gerard S., $e advisor
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790 1 0 $a Langell, Marjorie A. $e committee member
790 1 0 $a Wilson, Mark $e committee member
790 1 0 $a Zeng, Xiao Cheng $e committee member
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