Dibenzo[ a , e ]pentalenophanes: Bending a Non‐Alternant Hydrocarbon

2018 ◽  
Vol 24 (29) ◽  
pp. 7374-7387 ◽  
Author(s):  
Mathias Hermann ◽  
Daniel Wassy ◽  
Daniel Kratzert ◽  
Birgit Esser
Keyword(s):  
Alternant Hydrocarbon

Spin Densities in Odd Alternant Hydrocarbon Radicals

1960 ◽  
Vol 32 (1) ◽  
pp. 176-181 ◽  
Author(s):  
Roland Lefebvre ◽  
Henry H. Dearman ◽  
Harden M. McConnell
Keyword(s):  
Alternant Hydrocarbon ◽  
Hydrocarbon Radicals ◽  
Spin Densities

Valence-Bond and Hückel Molecular Orbital Diradicals—Alternant versus Nonalternant Effects

2003 ◽  
Vol 56 (12) ◽  
pp. 1225 ◽  
Author(s):  
Jerry Ray Dias
Keyword(s):  
Molecular Orbital ◽  
Valence Bond ◽  
Polar Species ◽  
Alternant Hydrocarbon

Two distinct classes of diradicals are examined and compared. Valence-bond diradicals are topologically enforced, whereas Hückel molecular orbital diradicals can undergo skeletal distortions and transform to a nonradical form and tend to gain or lose electrons to form stable polyions. Alternant hydrocarbon diradicals are nonpolar species and nonalternant hydrocarbon diradicals tend to be polar species and less prevalent.

The bond orders of alternant hydrocarbon molecules

1955 ◽  
Vol 229 (1177) ◽  
pp. 251-259 ◽  
Keyword(s):  
Molecular Orbitals ◽  
Bond Orders ◽  
Hydrocarbon Molecule ◽  
Simple Interpretation ◽  
Consistent Field ◽  
Alternant Hydrocarbon ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Hydrocarbon Molecules

The equations which determine the molecular orbitals of an alternant hydrocarbon molecule are discussed. It is proved that the bond orders can be calculated algebraically by various methods without solving the eigenvalue equations. In particular, it is possible to express the bond orders as the sum of a converging series of matrices each of whose terms has a simple interpretation. The naphthalene and benzpyrene molecules are used as illustrations of the various methods. These methods are particularly useful when applied to self-consistent field treatments of these molecules.

Preparation and Spectroscopic Characterization of Cyclopenta[1,2-a : 3,4,5-b′c′]dicoronene

1992 ◽  
Vol 47 (9) ◽  
pp. 1314-1318 ◽  
Author(s):  
M. Zander ◽  
W. Friedrichsen
Keyword(s):  
Absorption Spectrum ◽  
Aromatic Hydrocarbons ◽  
Fluorescence Quantum Yield ◽  
Spectroscopic Characterization ◽  
Model Systems ◽  
Aluminium Chloride ◽  
Alternant Hydrocarbon ◽  
Theoretical Investigations ◽  
Polycyclic Aromatic

The non-alternant hydrocarbon cyclopenta[1,2-a : 3,4,5-b′c′]dicoronene (3) has been prepared by aluminium chloride catalyzed dimerization of coronene (1). The UV/VIS absorption spectrum, fluorescence spectrum and fluorescence quantum yield of 3 is reported and compared with that of the alternant isomer benzo[1,2,3-bc:4,5,6-b′c′]dicoronene (2). Relationships observed in the UV/VIS absorption spectra of alternant and non-alternant polycyclic aromatic hydrocarbons and preliminary theoretical investigations (PMO calculations) on two model systems (C, E) are also reported.

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