The structural relationship between Randić indices, adjacency matrixes, distance matrixes and maximum wave length of linear simple conjugated polyene compounds

Taherpour, Avat; Shafiei, Fatemeh

doi:10.1016/j.theochem.2005.03.053

Cited by 42 publications

(35 citation statements)

References 15 publications

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“…Topological indices (TIs), as molecular descriptors, are important tools in QSPR/QSAR studies [1][2][3][4][5][6][7][8][9][10][11]. A topological index is a graph invariant number calculated from a graph representing a molecule.…”

Section: Introductionmentioning

confidence: 99%

Entropy Prediction of Benzene Derivatives Using Topological Indices

Hosseini¹,

Shafiei²

2017

Studia UBB Chemia

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ABSTRACT. In this study, a QSPR study relating topological indices to the entropy of 69 benzene derivatives is reported. The entropy values were calculated at HF level of theory (6-31 G basis sets) by Gussian 98.Multiple linear regression (MLR) provided good models with three to seven independent variables. The best model obtained is based on three descriptors: Randić, Wiener and Szeged topological indices

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Section: Introductionmentioning

confidence: 99%

Entropy Prediction of Benzene Derivatives Using Topological Indices

Hosseini¹,

Shafiei²

2017

Studia UBB Chemia

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“…Graph theory has been a useful tool in assessing the quantitative structural activity relationship and quantitative structural property relationship [42][43][44][45][46][47][48][49][50][51][52][53]. A lot of studies in different areas have used topological indices [42][43][44][45][46][47][48][49][50].…”

Section: Introductionmentioning

confidence: 99%

“…A lot of studies in different areas have used topological indices [42][43][44][45][46][47][48][49][50]. Any extrapolation of results from one compound to other compounds must take into account considerations based on a QSAR study, which depends on how close the chemical properties are of the compounds in question.…”

Section: Introductionmentioning

confidence: 99%

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Structural relationships and theoretical study of the free energies of electron transfer, electrochemical properties, and electron transfer kinetic of cephalosporin antibiotics derivatives with fullerenes in nanostructure of [R]·C n (R = cefadroxil, cefepime, cephalexin, cefotaxime, cefoperazone and ceftriaxone) supramolecular complexes

2015

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Structural relationships and theoretical study of the free energies of electron transfer, electrochemical properties, and electron transfer kinetic of cephalosporin antibiotics derivatives with fullerenes in nanostructure of [R]ÁC n (R 5 cefadroxil, cefepime, cephalexin, cefotaxime, cefoperazone and ceftriaxone) supramolecular complexes Avat Arman Taherpour • Doreena Narian • Arezou Taherpour (n = 1-4) were also calculated for these complexes in accordance with the Marcus theory. In this study, was presented the calculated wavelengths (k (n) ; n = 1-4; in nm) of the photoelectron transfer process as well in the nanostructure complexes.

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“…[26][27][28][29][30][34][35][36][37][38][39][40][41][42][43][44] Graph theory has been found to be a useful tool in assessing the QSAR (Quantitative Structure Activity Relationship) and QSPR (Quantitative Structure Property Relationship). [45][46][47][48][49][50][51][52][53] Numerous studies in the above areas have also used what are called topological indices (TI). [54][55][56][57] It is important to use effective mathematical methods to make good correlations between the data corresponding to several chemical properties.…”

Section: Introductionmentioning

confidence: 99%

Theoretical and Quantitative Structural Relationship Study on Fullerenes Polarizabilities on the basis of Monopole-Dipole Interactions Theorem

Mahdizadeh¹

2012

Orientjchem.

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Study about properties of fullerenes with medicinal and electronic applications have been made the highly useful and effective results for applications in different areas of science. Since the discovery of fullerenes (C n ), one of the main classes of carbon compounds, the unusual structures and physiochemical properties of these molecules have been discovered, and many potential applications and physicochemical properties have been introduced. Up to now, various empty carbon fullerenes with different numbers "n" had been obtained. The linear uniform field electric dipole polarizability tensors of fullerenes in the range C 20 through C 240 were calculated by the Olson Sundberg atom monopole-dipole interaction (AMDI) theory, Zhang et al. and Shanker and Applequist studies using the monopole and dipole polarizabilities of the carbon atom found previously to fit polarizability tensors of aromatic hydrocarbons. Topological indices are digital values that are assigned based on chemical composition. These values are purported to correlate chemical structures with various chemical and physical properties. They have been successfully used to construct effective and useful mathematical methods to establish clear relationships between structural data and the physical properties of these materials. In this study, were extended the calculation of the parameters concern to atom monopole-dipole moment such as AMDI (in Å 3 , Atom monopole-dipole interaction theory; α 1 to α 3 and α), Ellipsoid (in Å 3 , α 1 to α 3 and α) and semi-axes a,b,c of a thin ellipsoidal shell of uniform thickness (in Å, abc α 1 to α 3 ) for C 20 through C 300 .

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The structural relationship between Randić indices, adjacency matrixes, distance matrixes and maximum wave length of linear simple conjugated polyene compounds

Cited by 42 publications

References 15 publications

Entropy Prediction of Benzene Derivatives Using Topological Indices

Entropy Prediction of Benzene Derivatives Using Topological Indices

Theoretical and Quantitative Structural Relationship Study on Fullerenes Polarizabilities on the basis of Monopole-Dipole Interactions Theorem

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