Ionic charge-transfer complexes. 2. Comparative ab initio and semiempirical studies on complexes of An+ (An = aniline)

1986 ◽  
Vol 108 (15) ◽  
pp. 4391-4397 ◽  
Author(s):  
M. Samy. El-Shall ◽  
Sherif A. Kafafi ◽  
M. Michael. Meot-Ner ◽  
Miklos. Kertesz
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Charge Transfer Complexes ◽  
Ionic Charge

The Geometry of Tetrathiotetracene as a Donor in Charge Transfer Complexes: an ab Initio Theoretical Investigation

1983 ◽  
Vol 101 (1-2) ◽  
pp. 175-183 ◽  
Author(s):  
J.-P. Boutique ◽  
J. Riga ◽  
J. J. Verbist ◽  
J. G. Fripiat ◽  
J. Deihalle
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Charge Transfer Complexes

Photochemical reactions of charge-transfer complexes. III. Molecular orbital studies of the charge-transfer complexes between 1,2-dimethoxyethylenes and 1,2-dicyanoethylenes

1981 ◽  
Vol 59 (6) ◽  
pp. 974-981 ◽  
Author(s):  
Po Cheong Wong ◽  
Russell J. Boyd
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Photochemical Reactions ◽  
Charge Transfer Complexes ◽  
Double Bonds ◽  
Mo Calculations ◽  
Model Compounds ◽  
Projected Distance

Ab initio and PCILO molecular orbital (MO) calculations for the four π–π* charge-transfer complexes formed between maleonitrile (MN) and fumaronitrile (FN), and cis (CS) and trans-1,2-dimethoxyethyIene (TR) are reported. The donor and the acceptor molecules are stacked in parallel planes. Trans and cis-l,2-dihydroxyethylene are used as the model compounds for TR and CS in the determination of the optimum geometries of the complexes. Both types of MO calculations indicate that the eclipsed geometry (with the two central double bonds parallel and the centres of the double bonds centred over one another) is relatively unstable. With limited geometry searching, we find that the slipped geometry (with the two central double bonds parallel but separated at a projected distance of 2.2 Å and the oxygen atoms above the cyanocarbon atoms) is the preferred structure. According to the ab initio calculations the relative order of the calculated heats of formation (ΔHθ's) for these complexes is: MN−CS > FN−CS > FN−TR > MN−TR.

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