A constructive enumeration of fusenes and benzenoids
نویسندگان
چکیده
In this paper, a fast and complete method to constructively enumerate fusenes and benzenoids is given. It is fast enough to construct several million non isomorphic structures per second. The central idea is to represent fusenes as labelled inner duals and generate them in a two step approach using the canonical construction path method and the homomorphism principle.
منابع مشابه
Aromaticity of polycyclic conjugated hydrocarbons.
G. Clar 6n Rule versus Hückel 4n + 2 Rule 3464 H. Hydrocarbons versus Heteroatomic Systems 3465 IV. Hidden Treasures of Kekulé Valence Structures 3466 A. Conjugated Circuits 3467 B. Innate Degree of Freedom 3470 C. Clar Structures 3472 V. Graph Theoretical Approach to Chemical Structure 3473 A. Metric 3473 B. Chemical Graphs 3473 C. Isospectral Graphs 3473 D. Embedded Graphs 3475 E. Partial Ord...
متن کاملA parallel algorithm for the enumeration of benzenoid hydrocarbons
We present an improved parallel algorithm for the enumeration of fixed benzenoids Bh containing h hexagonal cells. We can thus extend the enumeration of Bh from the previous best h = 35 up to h = 50. Analysis of the associated generating function confirms to a very high degree of certainty that Bh ∼ Aκh/h and we estimate that the growth constant κ = 5.161930154(8) and the amplitude A = 0.280849...
متن کاملResonance in Elemental Benzenoids
The phenomenon of resonance amongst a set of different classical chemical structures entails at an elementary level the enumeration of these resonance structures, corresponding (in benzenoid molecules) to perfect matchings of the underlying molecular (n-network) graph. This enumeration is analytically performed here for the finite-sized elemental benzenoid graphs corresponding to hexagonal cove...
متن کاملNumber of Kekule Structures as a Function of the Number of Hexagons in Benzenoid Hydrocarbons
The enumeration of Kekule structures has fasci nated several researchers since the first systematic studies of benzenoids in terms of graph theory [1-9] , Apart from the recognized importance of Kekule structures in organic and physical chemistry they also have purely mathematical interest. Refer ence is made to a recent article in the present jo u r nal [10] along with the bibliography the...
متن کاملThe Most Stable Class of Benzenoid Hydrocarbons and Their Topological Characteristics - Total Resonant Sextet Benzenoids Revisited
Polycyclic aromatic hydrocarbons that we previously called total resonant sextet (TRS) benzenoids are revisited within the framework of recent experimental findings. A benzenoid transformation called leapfrogging generates TRS benzenoids. There are 13, 30, and 114 TRS benzenoid isomers with formulas C72H26, C96H30, and C102H32, respectively. “The leapfrogs of benzenoids are 2-factorable” is a s...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- J. Algorithms
دوره 45 شماره
صفحات -
تاریخ انتشار 2002