QSPR correlations of half-wave reduction potentials of cata-condensed benzenoid hydrocarbons

Singh, Jyoti; Singh, Shalini; Meer, Shahida; Agrawal, Vijay K.; Khadikar, Padmakar V.; Balaban, Alexandrù T.

doi:10.3998/ark.5550190.0007.f13

Cited by 8 publications

(2 citation statements)

References 29 publications

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“…In a recent paper, it was shown that the half-wave reduction potentials of catafusenes are correlated satisfactorily with n (one plus the number of adjacent zeros in the code) and the total number h of benzenoid rings . For naphthalene, we postulate that n = 0.…”

Section: Introductionmentioning

confidence: 82%

“…7 In a recent paper, it was shown that the half-wave reduction potentials of catafusenes are correlated satisfactorily with n (one plus the number of adjacent zeros in the code) and the total number h of benzenoid rings. 8 For naphthalene, we postulate that n ) 0. In the present paper, a quantitative structureproperty relationship (QSPR) study for other physical properties of catafusenes is presented.…”

Section: Introductionmentioning

confidence: 99%

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QSPR for Physical Properties of cata-Condensed Benzenoids Using Two Simple Dualist-Based Descriptors

Balaban

Pompe

2007

J. Phys. Chem. A

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Dualists of benzenoids are a special type of graphs that have as vertices the centers of hexagons and as edges the pairs of condensed rings. Catafusenes (cata-condensed benzenoids) have acyclic dualists. Codes of catafusenes with h benzenoid rings start from one end of a dualist and consist of digits 0 (indicating linear annelation, angle of 180 degrees between two adjacent edges) and 1 or 2 for kinks (120 degrees or 240 degrees angles) with the convention of choosing the lowest number formed from these h-2 digits. A shape parameter (n) for the dualist consists of the number of adjacent zeros in the code plus 1. It is shown in the present communication that many molecular properties of catafusenes depend mainly on n, whereas most bulk properties depend mainly on h. Monoparametric or biparametric correlations in terms of the simple integer parameters n and/or h are presented for molecular properties (energy of the p-band in electronic absorption spectra, ionization potentials, electron affinities, hardness and softness) and bulk properties (normal boiling point, chromatographic retention index, the logarithm of the water solubility, and lipophilicity).

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Section: Introductionmentioning

confidence: 82%

Section: Introductionmentioning

confidence: 99%

QSPR for Physical Properties of cata-Condensed Benzenoids Using Two Simple Dualist-Based Descriptors

Balaban

Pompe

2007

J. Phys. Chem. A

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Ring signatures for benzenoids with up to seven rings, Part 2: Pericondensed systems

Balaban

Randić

2008

Int J of Quantum Chemistry

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An array of integers p ij indicate in how many of the K resonance structures one finds 6 Ͼ i Ͼ 0 -electrons in the corresponding ring (which is labeled with capital letters A through a subsequent letter up to G). The index j for the rows indicates the ring type, denoted by capital letters (that is, j ϭ 1 stands for A, j ϭ 2 stands for B, etc.). Row sums lead to -electron ring partitions after division by the number K of resonance structures. Column sums lead to a sequence of seven integers (R i sequence) which after division by K affords the r i sequence; this is finally converted into the signature of the benzenoid s i sequence). The analysis of signatures for pericondensed benzenoids with h ϭ 4 through 7 benzenoid rings has revealed interesting regularities and correlations with structure, and has also allowed a confirmation of Clar's theory by investigating five isomeric dibenzopyrenes.

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Ring signatures for benzenoids with up to seven rings, Part 1: Catacondensed systems

Randić¹,

Balaban²

2008

Int J of Quantum Chemistry

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We revisited the π‐electron ring partitions in catacondensed benzenoids and re‐examined structural regularities reported for the ring partitions in these compounds, seeking the origin of the observed regularities. We examined the distribution of the π‐electron ring partitions by counting the contributions arising from benzene rings having different assigned numbers of π‐electrons. This has led to a better insight into the underlying structure of the π‐electron ring partitions and also to a novel and unique π‐electron “signature” of individual rings in benzenoid hydrocarbons. The physical interpretation of the local π‐electron ring partition represents the local π‐electron density of benzenoid molecules, and is not an alternative index of local aromaticity as one may erroneously assume. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008

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QSPR correlations of half-wave reduction potentials of cata-condensed benzenoid hydrocarbons

Cited by 8 publications

References 29 publications

QSPR for Physical Properties of cata-Condensed Benzenoids Using Two Simple Dualist-Based Descriptors

QSPR for Physical Properties of cata-Condensed Benzenoids Using Two Simple Dualist-Based Descriptors

Ring signatures for benzenoids with up to seven rings, Part 2: Pericondensed systems

Ring signatures for benzenoids with up to seven rings, Part 1: Catacondensed systems

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