Transmission of substituent effects in heterocyclic systems. Application of molecular orbital parameters to the solvolysis of 4-substituted 1-(2-furyl)ethyl systems

1972 ◽  
Vol 37 (16) ◽  
pp. 2623-2625 ◽  
Author(s):  
Donald S. Noyce ◽  
Hernan J. Pavez
Keyword(s):  
Molecular Orbital ◽  
Substituent Effects ◽  
Orbital Parameters ◽  
Substituted 1

Photoelectron (HeI) Spectra of Aromatic Thiocarbonyls and Corresponding S-Oxides

1978 ◽  
Vol 33 (4) ◽  
pp. 468-471
Author(s):  
Fernando Bernardi ◽  
Francesco Paolo Colonna ◽  
Giuseppe Distefano ◽  
Gaetano Maccagnani ◽  
Giuseppe Spunta
Keyword(s):  
Molecular Orbital ◽  
Ionization Energy ◽  
Substituent Effects ◽  
Molecular Orbital Theory ◽  
Orbital Theory

The low ionization energy regions of the photoelectron (He I) spectra of several p-p′-substituted thiobenzophenones (X-C6H4)2CS and of the corresponding S-oxides (sulphines) (XC6H4)2CSO (where X = H , OCH3, CH3, I, Br, Cl and NO2) have been assigned on the basis of perturbational molecular orbital theory arguments coupled with CNDO/2 computations and substituent effects. For the thioketones, the ordering of the outermost MO's results to be n(S), π7, π6, π5/π4, π3, n(S) being the HOMO; while for the sulphines the two outermost MO’s have π character and correspond to π7 and π6 in the thioketones.In the light of the above results the different behaviour toward oxidation of these two classes of compounds can be rationalized.

Substituent effects on poly(p-phenylenevinylene) backbone, interrupted with silicon atoms: molecular orbital theory

2004 ◽  
Vol 141 (3) ◽  
pp. 251-257 ◽  
Author(s):  
Seeyearl Seong ◽  
Maeng Eun Lee ◽  
Tae Bum Lee ◽  
Kyoung Tai No ◽  
Hwan Kyu Kim
Keyword(s):  
Molecular Orbital ◽  
Substituent Effects ◽  
Molecular Orbital Theory ◽  
Orbital Theory
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