Structural and energetic predictions for simple hydrocarbons from the NDDO [neglect of diatomic differential overlap] and CNDO [complete neglect of differential overlap] semiempirical molecular orbital methods

1970 ◽  
Vol 92 (4) ◽  
pp. 749-753 ◽  
Author(s):  
Robert B. Davidson ◽  
William L. Jorgensen ◽  
Leland Cullen. Allen
Keyword(s):  
Molecular Orbital ◽  
Complete Neglect ◽  
Neglect Of Differential Overlap ◽  
Semiempirical Molecular Orbital

Theoretical Studies of the Quadratic Polarizabilities of Rigid-Rod Monomers

1988 ◽  
Vol 134 ◽  
Author(s):  
Nelson G. Rondan ◽  
Zenon Lysenko ◽  
Wen-Fang Hwang
Keyword(s):  
Molecular Orbital ◽  
Frontier Molecular Orbital ◽  
Optical Nonlinearities ◽  
Orbital Theory ◽  
Theoretical Determination ◽  
Donor And Acceptor ◽  
Complete Neglect ◽  
Rigid Rod ◽  
Neglect Of Differential Overlap

ABSTRACTOne of the requirements in the theoretical determination of optical nonlinearities is the structure of the molecule. Since most of the molecules that we are interested in examining have not been made, we deemed it necessary to determine their molecular geometries. The structures of 2,6-diphenylbenzo[1,2-d:4,5-d']bisoxazole, 2,6-diphenylbenzo[ 1,2-d:5,4-d']bisoxazole, and 2,2'-p-phenylenebisbenzoxazole, and their corresponding donor- and acceptor-substituted derivatives were determined computationally using the AM1 (Austin Model 1) molecular orbital program. The quadratic polarizabilities (β's) of these model compounds were then computed using the CNDO/S (Complete Neglect of Differential Overlap/ Spectroscopy) program and frontier molecular orbital theory. Results from these calculations will be expounded.

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