Graph and hypergraph models of molecular structure: A comparative analysis of indices

1998 ◽  
Vol 39 (6) ◽  
pp. 958-966 ◽  
Author(s):  
E. V. Konstantinova ◽  
V. A. Skoroboratov
Keyword(s):  
Molecular Structure ◽  
Comparative Analysis

Bovine toll-like receptor 9: A comparative analysis of molecular structure, function and expression

2005 ◽  
Vol 108 (1-2) ◽  
pp. 11-16 ◽  
Author(s):  
Philip J. Griebel ◽  
Robert Brownlie ◽  
Anju Manuja ◽  
Anil Nichani ◽  
Neeloffer Mookherjee ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Comparative Analysis ◽  
Structure Function ◽  
Toll Like Receptor

Structure cristalline et moléculaire d'un composé tricyclique contenant le cycle à dix chaînons dioxo diaza diphosphécine

1992 ◽  
Vol 70 (3) ◽  
pp. 809-816 ◽  
Author(s):  
Brigitte Duthu ◽  
Karim El Abed ◽  
Douraid Houalla ◽  
Robert Wolf ◽  
Joël Jaud
Keyword(s):  
Molecular Structure ◽  
Comparative Analysis ◽  
Double Bond ◽  
Mass Spectroscopy ◽  
Crystal And Molecular Structure ◽  
Accurate Information ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nmr Parameters ◽  
C Nmr

The sulfuration of the tricyclic organophosphorous dimer 2 leads easily to the dithiotricyclic derivative 3, which has been characterized by 31P, 1H, and 13C NMR, elemental analysis, and mass spectroscopy. Its crystal and molecular structure has been established by X-ray diffraction and compared to that of 2, which was previously determined. The comparative analysis of X-ray diffraction and NMR parameters gives accurate information about the molecular structure of both compounds. A numerical value of the anistropy cone of the P=S double bond is proposed. Keywords: phosphecine, NMR, X-ray, tricycle.

Comparative Analysis of QSAR Models for Predicting pKa of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure

2010 ◽  
Vol 50 (11) ◽  
pp. 1949-1960 ◽  
Author(s):  
Haiying Yu ◽  
Ralph Kühne ◽  
Ralf-Uwe Ebert ◽  
Gerrit Schüürmann
Keyword(s):  
Molecular Structure ◽  
Comparative Analysis ◽  
Nitrogen Bases ◽  
Qsar Models

The influence of molecular structure and π-system extent on nano- and microstructure of Langmuir layers of copper azaporphyrins

2011 ◽  
Vol 15 (09n10) ◽  
pp. 1044-1051 ◽  
Author(s):  
Larissa A. Valkova ◽  
Victor V. Erokhin ◽  
Alexandr S. Glibin ◽  
Oscar I. Koifman
Keyword(s):  
Molecular Structure ◽  
Comparative Analysis ◽  
Intermolecular Interactions ◽  
Structural Difference ◽  
Brewster Angle ◽  
Two Dimensional ◽  
Brewster Angle Microscopy ◽  
Aromatic Solvents ◽  
Micro Level ◽  
Open Face

Comparative analysis of the structure of floating layers formed by copper tetra-tert-butylsubstituted phthalocyanine ( CuPctBu4 ) and tetrabenzotriazaporphyrin ( CuThptBu4 ) dissolved in a number of solvents is performed. The influence of the π-system extent (tetra-tert-butylsubstituted copper porphyrazine and phthalocyanine: CuPaztBu4 and CuPctBu4 ) on the structure of Langmuir layers of copper azaporphyrins is studied. It is shown that both the lack of one meso-atom and the increase of the extent of the π-system cause the balance between intermolecular interactions (AP–AP) — (AP-water) to shift to the latter and lead to formation of stable monolayers with the most open face-on structure of nanoaggregates instead of the edge-on one, all other factors being equal, in Langmuir layers prepared from solutions in aromatic solvents. The micro-level structural difference of copper tetra-tert-butylsubstituted porphyrazine ( CuPaztBu4 ) and phthalocyanine ( CuPctBu4 ) resulted from the structural difference of two-dimensional nanoaggregates forming the layers was shown using Brewster angle microscopy.

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