Topologische Indices alternierender polycyclischer aromatischer Kohlenwasserstoffe und ihre Korrelationen mit elektronischen Eigenschaften / Topological Indices of Alternant Polycyclic Aromatic Hydrocarbons and their Correlations with Electronic Properties

1981 ◽  
Vol 36 (11) ◽  
pp. 1217-1221
Author(s):  
K.-D. Gundermann ◽  
C. Lohberger ◽  
M. Zander
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Topological Index ◽  
Distance Matrix ◽  
Topological Indices ◽  
Matrix Elements ◽  
Wiener Number ◽  
Polycyclic Aromatic ◽  
Aromatic Systems

The half-sum of the distance matrix elements derived from the characteristic graphs, i.e. the Wiener number of these graphs is proposed as a new topological index for alternant polycyclic aromatic hydrocarbons. It is shown by regression analysis that correlations between topological indices and electronic properties of alternant aromatic systems do only exist for those indices and properties which depend to the same degree from the size of the systems and for which the corresponding relation applies to the topology.

Ein einfaches graphentheoretisches Verfahren zur Abschatzung der Resonanz- und Grenzorbitalenergien alternierender polycyclisdier aromatisdier Kohlenwasserstoffe / A Simple Graph-theoretical Scheme for the Estimation of Resonance and Frontier Orbital Energies of Alternant Polycyclic Aromatic Hydrocarbons

1981 ◽  
Vol 36 (3) ◽  
pp. 276-279 ◽  
Author(s):  
K.-D. Gundermann ◽  
C. Lohberger ◽  
M. Zander
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Topological Index ◽  
Simple Graph ◽  
Frontier Orbital ◽  
Orbital Energies ◽  
Theoretical Scheme ◽  
Polycyclic Aromatic ◽  
Aromatic Systems ◽  
Condensed Systems

From the characteristic graphs of alternant polycyclic aromatic hydrocarbons (kata-annellated and peri-condensed systems) a topological index is derived, which can be calculated very easily even for highly complex aromatic systems and correlates satisfactorily with both the Dewar resonance and HMO frontier orbital energies. The graph-theoretical scheme provides a simple means for the rapid estimation of these data for unknown aromatic systems

1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

2019 ◽  
Author(s):  
Yachu Du ◽  
Kyle Plunkett
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Model Systems ◽  
Redox Potentials ◽  
Dimer Model ◽  
Optical And Electronic Properties ◽  
Polycyclic Aromatic

We show that polycyclic aromatic hydrocarbon (PAH) chromophores that are linked between two five-membered rings can access planarized structures with reduced optical gaps and redox potentials. Two aceanthrylene chromophores were connected into dimer model systems with the chromophores either projected outward (2,2’-biaceanthrylene) or inward (1,1’-biaceanthrylene) and the optical and electronic properties were compared. Only the planar 2,2’-biaceanthrylene system showed significant reductions of the optical gaps (1 eV) and redox potentials in relation to the aceanthrylene monomer.<br>

1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

2019 ◽  
Author(s):  
Yachu Du ◽  
Kyle Plunkett
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Model Systems ◽  
Redox Potentials ◽  
Dimer Model ◽  
Optical And Electronic Properties ◽  
Polycyclic Aromatic

We show that polycyclic aromatic hydrocarbon (PAH) chromophores that are linked between two five-membered rings can access planarized structures with reduced optical gaps and redox potentials. Two aceanthrylene chromophores were connected into dimer model systems with the chromophores either projected outward (2,2’-biaceanthrylene) or inward (1,1’-biaceanthrylene) and the optical and electronic properties were compared. Only the planar 2,2’-biaceanthrylene system showed significant reductions of the optical gaps (1 eV) and redox potentials in relation to the aceanthrylene monomer.<br>

Computing Analysis of Degree and Connection Based Irregular Indices of Polycyclic Aromatic Hydrocarbons

2021 ◽  
Vol 18 ◽  
Author(s):  
Muhammad Javaid ◽  
Muhammad Ibraheem ◽  
Abdul Raheem
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Topological Index ◽  
Medical Science ◽  
Molecular Graph ◽  
Chemical Compounds ◽  
Molecular Graphs ◽  
Equal Degree ◽  
Physical Chemical ◽  
Polycyclic Aromatic

Introduction: A graph is supposed to be regular if all vertices have equal degree, otherwise irregular. Materials and Methods: Polycyclic aromatic hydrocarbons are important combusting material and considered as class of carcinogens. These polycyclic aromatic hydrocarbons play an important role in graphitisation of medical science. A topological index is a function that assigns a numerical value to a (molecular) graph which predicts various physical, chemical, biological, thermodynamical and structural properties of (molecular) graphs. An irregular index is a topological index that measures the irregularity of atoms with respect to their bonding for the chemical compounds which are involved in the under studying graphs. Results and Discussion: In this paper, we will compute an analysis of distance based irregular indices of polycyclic aromatic hydrocarbons. A comparison among the obtained indices with the help of their numerical values and the 3D presentations is also included. The efficient and steady indices of polycyclic aromatic hydrocarbons are addressed in the form of their irregularities. Conclusion: Connection based study of the molecular graphs is more suitable than the degree based irregularity indices.

Correlations Between Carbonyl Vibrational Properties of Polycyclic Aromatic Aldehydes and Electronic Properties of the Corresponding Hydrocarbons

1981 ◽  
Vol 36 (3) ◽  
pp. 297-300 ◽  
Author(s):  
K. D. Gundermann ◽  
C. Lohberger ◽  
M. Zander
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Bond Order ◽  
Aromatic Aldehydes ◽  
Vibrational Properties ◽  
Polycyclic Aromatic ◽  
Carbonyl Bond

Good correlations exist between both the carbonyl stretching frequency and the carbonyl bond order of the monoaldehydes of polycyclic aromatic hydrocarbons and the HMO atom localisation energies or PMO reactivity numbers of the corresponding hydrocarbons at the carbon centres contiguous to the CHO group. Applications of these correlations are discussed

Generalised Multiplicative Indices of Polycyclic Aromatic Hydrocarbons and Benzenoid Systems

2017 ◽  
Vol 72 (6) ◽  
pp. 573-576 ◽  
Author(s):  
V.R. Kulli ◽  
Branden Stone ◽  
Shaohui Wang ◽  
Bing Wei
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Topological Indices ◽  
Zagreb Indices ◽  
Polycyclic Aromatic

AbstractMany types of topological indices such as degree-based topological indices, distance-based topological indices, and counting-related topological indices are explored during past recent years. Among degree-based topological indices, Zagreb indices are the oldest one and studied well. In the paper, we define a generalised multiplicative version of these indices and compute exact formulas for Polycyclic Aromatic Hydrocarbons and jagged-rectangle Benzenoid systems.

Si-containing Polycyclic Aromatic Hydrocarbons: Synthesis and Opto-electronic Properties

2021 ◽  
Author(s):  
Thomas Delouche ◽  
Ghizlene Taifour ◽  
Marie Cordier ◽  
Thierry Roisnel ◽  
Denis - Tondelier ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Redox Properties ◽  
Polycyclic Aromatic ◽  
Hydrocarbons Synthesis ◽  
The Impact

We report the straightforward synthesis of Si-containing PAHs (Polycyclic Aromatic Hydrocarbons). The impact of pi-extension and exocyclic modifications on both the optical and redox properties is investigated using a joint...

scholarly journals Synthesis and electronic properties of polycyclic aromatic hydrocarbons doped with phosphorus and sulfur

2016 ◽  
Vol 45 (5) ◽  
pp. 1896-1903 ◽  
Author(s):  
W. Delaunay ◽  
R. Szűcs ◽  
S. Pascal ◽  
A. Mocanu ◽  
P.-A. Bouit ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Physical Properties ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Polyaromatic Hydrocarbons ◽  
Polycyclic Aromatic

Synthesis and physical properties of polyaromatic hydrocarbons containing phosphole and thiophene rings at the edge.

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