The Clar Structure in Inorganic BN Analogues of Polybenzenoid Hydrocarbons: Does it Exist or Not?

ChemPhysChem ◽  
2015 ◽  
Vol 16 (18) ◽  
pp. 3806-3813 ◽  
Author(s):  
Jingjing Wu ◽  
Jun Zhu
Keyword(s):  
Clar Structure

scholarly journals Clar Structure and Fries Set of Fullerenes and (4,6)-Fullerenes on Surfaces

2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Yang Gao ◽  
Heping Zhang
Keyword(s):  
Projective Plane ◽  
Euler Characteristic ◽  
Clar Number ◽  
Clar Structure ◽  
Fries Number

Fowler and Pisanski showed that the Fries number for a fullerene on surface Σ is bounded above by|V|/3, and fullerenes which attain this bound are exactly the class of leapfrog fullerenes on surface Σ. We showed that the Clar number of a fullerene on surface Σ is bounded above by(|V|/6)-χ(Σ), whereχ(Σ)stands for the Euler characteristic of Σ. By establishing a relation between the extremal fullerenes and the extremal (4,6)-fullerenes on the sphere, Hartung characterized the fullerenes on the sphereS0for which Clar numbers attain(|V|/6)-χ(S0). We prove that, for a (4,6)-fullerene on surface Σ, its Clar number is bounded above by(|V|/6)+χ(Σ)and its Fries number is bounded above by(|V|/3)+χ(Σ), and we characterize the (4,6)-fullerenes on surface Σ attaining these two bounds in terms of perfect Clar structure. Moreover, we characterize the fullerenes on the projective planeN1for which Clar numbers attain(|V|/6)-χ(N1)in Hartung’s method.

scholarly journals Fullerenes with complete Clar structure

2013 ◽  
Vol 161 (18) ◽  
pp. 2952-2957 ◽  
Author(s):  
Elizabeth Hartung
Keyword(s):  
Clar Structure

Clar Structure

2020 ◽  
pp. 119-127
Author(s):  
Marina A. Tudoran ◽  
Mihai V. Putz
Keyword(s):  
Clar Structure

Parameterized valence bond calculations for benzenoid hydrocarbons using clar structure

Tetrahedron ◽  
1984 ◽  
Vol 40 (20) ◽  
pp. 3987-3995 ◽  
Author(s):  
William C. Herndon ◽  
Haruo Hosoya
Keyword(s):  
Valence Bond ◽  
Benzenoid Hydrocarbons ◽  
Clar Structure

scholarly journals Relating resonance energy with the Zhang-Zhang polynomial

2007 ◽  
Vol 72 (7) ◽  
pp. 665-671 ◽  
Author(s):  
Sabina Gojak ◽  
Ivan Gutman ◽  
Slavko Radenkovic ◽  
Andrej Vodopivec
Keyword(s):  
Resonance Energy ◽  
Theoretical Chemistry ◽  
Mathematical Apparatus ◽  
Structure Dependence ◽  
Clar Structure ◽  
Quantitative Manner ◽  
Topological Resonance Energy

The Zhang-Zhang polynomial ?(x) is a recently conceived tool in the mathematical apparatus of theoretical chemistry. It combines (in a quantitative manner) the Kekul?- and Clar-structure-based features of benzenoid molecules. It is shown that the topological resonance energy (TRE) can be accurately approximated as TRE ? a??(x)+ b where x?0.5, by which fact a significant insight is gained into the structure-dependence of TRE of benzenoid molecules.

Relating vibrational energy with Kekulé‐ and Clar‐structure‐based parameters

2021 ◽  
Author(s):  
Slavko Radenković ◽  
Izudin Redžepović ◽  
Slađana Đorđević ◽  
Boris Furtula ◽  
Niko Tratnik ◽  
...  
Keyword(s):  
Vibrational Energy ◽  
Clar Structure

Relating Total π-Electron Energy and Resonance Energy of Benzenoid Molecules with Kekulé- and Clar-Structure-Based Parameters

2006 ◽  
Vol 137 (9) ◽  
pp. 1127-1138 ◽  
Author(s):  
Ivan Gutman ◽  
Sabina Gojak ◽  
Boris Furtula ◽  
Slavko Radenković ◽  
Andrej Vodopivec
Keyword(s):  
Electron Energy ◽  
Resonance Energy ◽  
Clar Structure
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