Using PM3 Hamiltonian, factor analysis and regression analysis in developing quantitative structure-property relationships for photohydrolysis quantum yields of substituted aromatic halides

Chemosphere ◽  
1998 ◽  
Vol 36 (13) ◽  
pp. 2833-2853 ◽  
Author(s):  
Jingwen Chen ◽  
Willie J.G.M. Peijnenburg ◽  
Liansheng Wang
Keyword(s):  
Factor Analysis ◽  
Regression Analysis ◽  
Quantum Yields ◽  
Quantitative Structure ◽  
Structure Property ◽  
Structure Property Relationships ◽  
Quantitative Structure Property Relationships

Characteristic study of irregularity measures of some nanotubes

2019 ◽  
Vol 97 (10) ◽  
pp. 1125-1132 ◽  
Author(s):  
Zahid Iqbal ◽  
Adnan Aslam ◽  
Muhammad Ishaq ◽  
Muhammad Aamir
Keyword(s):  
Quantitative Structure ◽  
Structure Property ◽  
Know How ◽  
Molecular Graphs ◽  
Irregularity Index ◽  
Structure Property Relationships ◽  
Boiling Points ◽  
Quantitative Structure Property Relationships ◽  
Quantitative Structure Activity Relationships ◽  
Vertex Degrees

In many applications and problems in material engineering and chemistry, it is valuable to know how irregular a given molecular structure is. Furthermore, measures of the irregularity of underlying molecular graphs could be helpful for quantitative structure property relationships and quantitative structure-activity relationships studies, and for determining and expressing chemical and physical properties, such as toxicity, resistance, and melting and boiling points. Here we explore the following three irregularity measures: the irregularity index by Albertson, the total irregularity, and the variance of vertex degrees. Using graph structural analysis and derivation, we compute the above-mentioned irregularity measures of several molecular graphs of nanotubes.

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