scholarly journals Investigation of Basis set Effects on the NMR Chemical Shielding tensors data on (10, 10) SWCNTs Calixarene complexes

2015 ◽  
Vol 31 (4) ◽  
pp. 2359-2368
Author(s):  
Roghieh Bashiz ◽  
Elham Shabanzadeh
Keyword(s):  
Basis Set ◽  
Chemical Shielding ◽  
Shielding Tensors

Intra- and inter-molecular interactions in salicylic acid — Theoretical calculations of 17O and 1H chemical shielding tensors and QTAIM analysis

2011 ◽  
Vol 89 (11) ◽  
pp. 1410-1418 ◽  
Author(s):  
Mehdi D. Esrafili
Keyword(s):  
Salicylic Acid ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Basis Set ◽  
Major Influence ◽  
Chemical Shielding ◽  
Functional Theory ◽  
Qtaim Analysis ◽  
Molecular Hydrogen Bond ◽  
Shielding Tensors

A density functional theory (DFT) study was performed to examine intra- and inter-molecular hydrogen bond (HB) properties in crystalline salicylic acid (SA). BLYP, B3LYP, and M06 functionals with 6–311++G** basis set were employed to calculate NMR chemical shielding isotropy (σiso) and anisotropy (Δσ) at the sites of the 17O and 1H nuclei of SA. From this study, it appears that the intra- and inter-molecular O–H···O as well as C–H···O HBs around the SA molecule in the crystal lattice have a major influence on the chemical shielding tensors and more specifically on the carbonyl 17O isotropy value. The quantum theory of atoms in molecules (QTAIM) analysis was also employed to elucidate the interaction characteristics in SA H-bonded network. Based on QTAIM results, a partial covalent character is attributed to the intra- and inter-molecular O–H···O HBs in SA.

An Experimental and Theoretical Investigation of the Chemical Shielding Tensors of13Cαof Alanine, Valine, and Leucine Residues in Solid Peptides and in Proteins in Solution

2001 ◽  
Vol 123 (42) ◽  
pp. 10362-10369 ◽  
Author(s):  
Robert H. Havlin ◽  
David D. Laws ◽  
Hans-Marcus L. Bitter ◽  
Lori K. Sanders ◽  
Haihong Sun ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Chemical Shielding ◽  
Shielding Tensors

Phosphorus-31 chemical shieldings in a fused cis-1,2,3-benzothiadiphosphole: a dipolar NMR study

1992 ◽  
Vol 70 (4) ◽  
pp. 1229-1235 ◽  
Author(s):  
Gang Wu ◽  
Roderick E. Wasylishen ◽  
William P. Power ◽  
Graziano Baccolini
Keyword(s):  
Line Shape ◽  
Magic Angle Spinning ◽  
Pair Approximation ◽  
Magic Angle ◽  
Single Bond ◽  
Chemical Shielding ◽  
Spin Pair ◽  
Nmr Study ◽  
Shielding Tensors ◽  
Angle Spinning

Phosphorus-31 NMR static powder spectra and high-resolution magic angle spinning spectra have been obtained for a new heterocyclic compound, cis-2,10-dimethyl[1,2,3]benzothiadiphospholo[2,3b][1,2,3]benzothiadiphosphole (1), which contains a P(III)—P(III) single bond. The homonuclear 31P–31P dipolar interaction manifests itself in both the magic angle spinning spectra and the non-spinning line shape. Under the AX spin pair approximation, analysis of the spinning sidebands in the MAS experiment yields a full characterization of the two 31P chemical shielding tensors. This approximation is confirmed by the exact powder line shape simulation for a homonuclear spin pair. Analysis of the dipolar subspectra also yields the absolute sign of 1J(P,P), which is found to be negative. Keywords: phosphorus–phosphorus single bond, chemical shielding tensors, dipolar NMR, MAS, static line shape.

Ab initio calculation of the equilibrium geometry and the 13C, 17O and 27A1 NMR chemical shielding tensors of the system Al3+/CO

1982 ◽  
Vol 72 (1-2) ◽  
pp. 155-159 ◽  
Author(s):  
Th. Weller ◽  
W. Meiler ◽  
A. Michael ◽  
H.J. Köhler ◽  
H. Lischka ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Equilibrium Geometry ◽  
Chemical Shielding ◽  
Shielding Tensors

A density functional study of 15N chemical shielding tensors in quinolines

2009 ◽  
Vol 476 (4-6) ◽  
pp. 196-200 ◽  
Author(s):  
Hadi Behzadi ◽  
Mehdi D. Esrafili ◽  
Javad Beheshtian ◽  
Nasser L. Hadipour ◽  
David van der Spoel
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Chemical Shielding ◽  
Density Functional Study ◽  
Shielding Tensors
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