Towards the design of Cyclooxygenase (COX) inhibitors based on 4′,5 di-substituted biphenyl acetic acid molecules: a QSAR study with a new DFT based descriptor - nucleus independent chemical shift

2009 ◽  
Vol 15 (10) ◽  
pp. 1221-1228 ◽  
Author(s):  
Ananda Sarkar ◽  
Golam Mostafa
Keyword(s):  
Acetic Acid ◽  
Chemical Shift ◽  
Qsar Study ◽  
Cox Inhibitors ◽  
Nucleus Independent Chemical Shift

Novel aromatic species containing group 14 atoms

2008 ◽  
Vol 80 (3) ◽  
pp. 563-569 ◽  
Author(s):  
Robert West
Keyword(s):  
Raman Spectroscopy ◽  
Chemical Shift ◽  
Molecular Orbital ◽  
Mo Calculations ◽  
Group 14 ◽  
Nucleus Independent Chemical Shift ◽  
Benzene Rings ◽  
Aromatic Species ◽  
Nics Calculations ◽  
Stabilization Energies

The dianions of tetraphenylsilole and tetraphenylgermole behave as aromatic species, as shown by the equalization of C-C bond lengths in these rings and by nucleus-independent chemical shift (NICS) calculations. Similarly, the dianions of 9-silafluorene and 9-germafluorene are aromatic. In the latter species, the heteroatom five-membered rings are more aromatic than the attached benzene rings. Also to be recognized as aromatically stabilized compounds are the stable unsaturated diiminocarbenes, diiminosilylenes, and diiminogermylenes. Evidence for the aromatic delocalization in these molecules comes from NMR, NICS calculations, Raman spectroscopy, isodesmic molecular orbital (MO) calculations, and calculated isomerization stabilization energies. From the presently available evidence, the aromaticity appears to alternate, with C > Ge > Si, going down group 14.

Probing carbon micropore size distribution by nucleus independent chemical shift

Carbon ◽  
2014 ◽  
Vol 77 ◽  
pp. 1132-1139 ◽  
Author(s):  
Yun-Zhao Xing ◽  
Zhi-Xiang Luo ◽  
Alfred Kleinhammes ◽  
Yue Wu
Keyword(s):  
Chemical Shift ◽  
Size Distribution ◽  
Micropore Size Distribution ◽  
Nucleus Independent Chemical Shift ◽  
Micropore Size ◽  
Carbon Micropore

scholarly journals Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)

2009 ◽  
Vol 74 (10) ◽  
pp. 1105-1111 ◽  
Author(s):  
Reza Ghiasi
Keyword(s):  
Charge Transfer ◽  
Chemical Shift ◽  
Total Energy ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Interaction Energies ◽  
Ab Initio Method ◽  
Nucleus Independent Chemical Shift

The character of the NH ...X- (X- = H, F, Cl, CN, NC or NCO) interactions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The 'atoms in molecules' methodology was used to analyze the electron density and to obtain atomic contributions to the total energy and charge of the systems. Natural bond orbital (NBO) analysis demonstrated the charge transfer in the study of the nature of the intermolecular interactions. The aromaticity of these compounds was predicted in light of the nucleus-independent chemical shift (NICS).

Chemical-shift MR Imaging of Acetic Acid during Percutaneous Chemical Ablation Therapy: Preliminary Work

2002 ◽  
Vol 13 (10) ◽  
pp. 1055-1059 ◽  
Author(s):  
David A. Roberts ◽  
Marc A. Rosen ◽  
Timothy W.I. Clark ◽  
Jeffrey Mondschein ◽  
Michael C. Soulen ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Chemical Shift ◽  
Mr Imaging ◽  
Ablation Therapy ◽  
Preliminary Work ◽  
Chemical Ablation

Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds

2006 ◽  
Vol 691 (21) ◽  
pp. 4359-4366 ◽  
Author(s):  
J. Oscar C. Jiménez-Halla ◽  
Eduard Matito ◽  
Juvencio Robles ◽  
Miquel Solà
Keyword(s):  
Chemical Shift ◽  
Inorganic Compounds ◽  
Nucleus Independent Chemical Shift
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