CNDO molecular orbital calculations on porphyrins-I. Ground and excited states of porphyrin, divinylporphyrin and tetraphenylporphyrin

Chantrell, S.J.; McAuliffe, Charles A.; Munn, R. W.; Pratt, Albert C.; Weaver, R.F.

doi:10.1016/s0006-3061(00)81027-3

Cited by 9 publications

(2 citation statements)

References 24 publications

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“…This is illustrated in Fig. 1 cofacial isomers of the porphyrin-benzoquinone system where the symmetry species of the porphyrin MO (in CZY and C,) are reduced from their symmetry classification in D2,, (Chantrell et al, 1977). The IMO are of predominant donor (+,,+*,) or acceptor (+,,@A) character such that electron promotion +, + +, provides zeroth-order singly-excited configurations of the complex which may be of charge transfer, e.g.…”

Section: A -+ D + a ( 3 )mentioning

confidence: 99%

Electron‐donor‐acceptor Orbital Correlations‐vii. Intermolecular Orbital (Lcmo) Description of Photosensitized Charge Separation in a 4‐center Unit*

Stevens

1988

Photochem & Photobiology

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Abstract— The conditions under which electronically‐excited 1: 1 complexes are expected to produce high yields of separated radical‐ions are presented with reference to the porphyrin‐quinonc system in terms of the symmetry properties of intermolecular orbitals (IMO). These conditions are translated into design properties of a 4‐center photoinduced charge separation unit DDAO in which post‐excitation energy and electron transfer processes result from diabatic internal conversions between singly‐excited configurations differentiated by the location of holes and electrons in valence and conduction IMO of the unit. It is suggested that a major role of the donor pair is the inhibition of diabatic charge recombination by the low intermolecular component of the vibrational overlap integral over isoenergetic ground (DD) and cationic (DD +) configurations.

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Section: A -+ D + a ( 3 )mentioning

confidence: 99%

Electron‐donor‐acceptor Orbital Correlations‐vii. Intermolecular Orbital (Lcmo) Description of Photosensitized Charge Separation in a 4‐center Unit*

Stevens

1988

Photochem & Photobiology

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“…If the structure is such that charge delocalization is restricted, then the chromogen i s best regarded as a donor-acceptor azo-dye, and it will in general absorb a t shorter wavelengths than i t s structural isomers with complete delocalization. This is exemplified by the dyes (60) and (61). which absorb a t 570 and 537 nm respectively in acetonitrile [go].…”

Section: Delocalized Cationic Azo Dyesmentioning

confidence: 99%