Polyene spectroscopy: The lowest energy excited singlet state of diphenyloctatetraene and other linear polyenes

1973 ◽  
Vol 59 (9) ◽  
pp. 4984-5002 ◽  
Author(s):  
Bruce S. Hudson ◽  
Bryan E. Kohler
Keyword(s):  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet ◽  
Linear Polyenes

Violation of Hund's multiplicity rule in the electronically excited states of conjugated hydrocarbons

1985 ◽  
Vol 63 (7) ◽  
pp. 1572-1579 ◽  
Author(s):  
Shiro Koseki ◽  
Takeshi Nakajima ◽  
Azumao Toyota
Keyword(s):  
Triplet State ◽  
Excited States ◽  
Singlet State ◽  
Basis Set ◽  
Excited Singlet State ◽  
Excited Singlet ◽  
Electronically Excited States ◽  
Conjugated Hydrocarbons ◽  
Electronically Excited ◽  
Linear Polyenes

Violation of Hund's multiplicity rule in the electronically excited states of conjugated hydrocarbons is studied by using the Pariser–Parr–Pople type SCF MO method and the abinitio MO method with STO-3G basis set, both methods being augmented by CI-type treatments. It is shown that for symmetrical structures (D2h) of the nonalternant hydrocarbons, propalene, pentalene, and heptalene, the lowest excited singlet state is energetically lower than the corresponding triplet state. This is mainly due to the spin polarization (SP) effects. For D2h, structures of pentalene and heptalene the open-shell excited singlet state is predicted to be lower in energy than the closed-shell state, with the result that the former is really the ground state. Further, calculations made by including electron correlation effects reveal that in linear polyenes and polyacenes, the lowest excited singlet "minus" state (using Pariser's classification of the alternancy symmetry species) is lower in energy than the corresponding triplet state. The energy lowering of the singlet "minus" state in linear polyenes is due mostly to the mixing with the doubly excited configurations (mm → nn), while the considerable part of it in polyacenes is due to the SP effects.

The Gold Porphyrin First Excited Singlet State¶

2002 ◽  
Vol 76 (1) ◽  
pp. 47 ◽  
Author(s):  
Joakim Andréasson ◽  
Gerdenis Kodis ◽  
Su Lin ◽  
Ana L. Moore ◽  
Thomas A. Moore ◽  
...  
Keyword(s):  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet

The Forbidden 11Bu– Excited Singlet State in Peridinin and Peridinin Analogues

2017 ◽  
Vol 122 (1) ◽  
pp. 130-139
Author(s):  
Jordan A. Greco ◽  
Nicole L. Wagner ◽  
Harry A. Frank ◽  
Robert R. Birge
Keyword(s):  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet

ChemInform Abstract: Lowest Energy Excited Singlet State of Isolated cis-Hexatriene

ChemInform ◽  
2010 ◽  
Vol 22 (34) ◽  
pp. no-no
Author(s):  
W. J. BUMA ◽  
B. E. KOHLER ◽  
K. SONG
Keyword(s):  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet
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