Molecular orbital theory for organic chemists

Carbenes : Synthesis, properties, and organometallic chemistry

In the present chapter, as well as throughout the entire book, we assume that the reader knows the basic facts about the Huckel molecular orbital (HMO) theory [35, 51, 62]. Hence HMO theory is an approximate quantum-mechanical approach to the description of the π-electrons in unsaturated conjugated molecules. The wave function for a π-electron is presented in the LCAO form 

$$ {\psi_i} = \sum\limits_{{j = 1}}^n {{c_{{ij}}}} \left| {{p_j} >} \right. $$

(1)

where {p j > symbolizes a p π -vorbital located on the j-th atom of the conjugated molecule, and the summation goes over all n atoms which participate in the conjugation.

Graph theory and molecular orbitals

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 Ordering 3476 VI. On Enumeration of Benzenoid Hydrocarbons 3477 VII. Kekulé Valence Structures Count 3479 A. Non-branched Cata-condensed Benzenoids 3481 B. Branched Cata-condensed Benzenoids 3482 C. Benzenoid Lattices 3482 D. Peri-condensed Benzenoids 3483 E. Miscellaneous Benzenoids 3484 F. The Approach of Platt 3485 G. Computer Programs for Calculating K 3485 H. Transfer-Matrix Method 3486 I. Use of Recursion Relations 3486 J. Use of Signed Matrices 3487 VIII. Enumeration of Conjugated Circuits 3488 IX. Approximate Approaches versus Ambitious Computations 3490

/pdf/aromaticity-of-polycyclic-conjugated-hydrocarbons-3jl41mcpqo.pdf

Aromaticity of polycyclic conjugated hydrocarbons.

Lawrence H. Knox

Papers

The Cycloheptatrienylium (Tropylium) Ion

Reactions of the Cycloheptatrienylium (Tropylium) Ion

Synthesis of tropolone

Synthesis of Substituted Tropolones

Heats of Hydrogenation. III. Hydrogenation of Cycloöctatetraene and of Some Seven-membered Non-benzenoid Aromatic Compounds1