Trans influence and nodal structure of molecular orbitals

1974 ◽  
Vol 15 (1) ◽  
pp. 106-109
Author(s):  
E. M. Shustorovich
Keyword(s):  
Molecular Orbitals ◽  
Nodal Structure ◽  
Trans Influence

Frontier molecular orbitals of heptalentropones, heptalendiones and their hydroxy and methoxy derivatives. An INDO/S study

1987 ◽  
Vol 84 ◽  
pp. 773-777
Author(s):  
Giuseppe Buemi ◽  
Felice Zuccarello
Keyword(s):  
Molecular Orbitals ◽  
Frontier Molecular Orbitals

Prediction of Antiglycation Activity by Calculating the Energies of Frontier Molecular Orbitals for New 4-Hydroxy-1,4-Dihydroazolo[5,1-c]-1,2,4-Triazines Used as an Example

2020 ◽  
Vol 46 (6) ◽  
pp. 1278-1284
Author(s):  
R. A. Litvinov ◽  
R. A. Drokin ◽  
D. D. Shamshina ◽  
M. Yu. Kalenova ◽  
L. E. Usmianova ◽  
...  
Keyword(s):  
Molecular Orbitals ◽  
Frontier Molecular Orbitals

Simple theoretical models for elimination reactions on polar catalysts; The reactivity of halogeno-, hydroxy-, amino- and mercaptopropane

1982 ◽  
Vol 47 (8) ◽  
pp. 2180-2189 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Theoretical Models ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hydroxy Amino ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models of the adsorption of (CH3)2CHZ molecules (Z = Cl, OH, NH2, and SH) on the surface of polar catalysts. The results of these calculations and their interpretation by the method of configuration analysis in terms of uniformly localized molecular orbitals made it possible to explain satisfactorily a series of experimental facts. The mechanism and stereoselectivity of the reaction as well as reactivity trends for the series of the molecules studied are discussed.

scholarly journals Chiral approximation to twisted bilayer graphene: Exact intravalley inversion symmetry, nodal structure, and implications for higher magic angles

2021 ◽  
Vol 3 (2) ◽  
Author(s):  
Jie Wang ◽  
Yunqin Zheng ◽  
Andrew J. Millis ◽  
Jennifer Cano
Keyword(s):  
Bilayer Graphene ◽  
Inversion Symmetry ◽  
Nodal Structure ◽  
Twisted Bilayer Graphene

ChemInform Abstract: A DERIVATION OF THE SHAPES AND ENERGIES OF THE MOLECULAR ORBITALS OF 1,3-DIPOLES. GEOMETRY OPTIMIZATIONS OF THESE SPECIES BY MINDO 2 AND MINDO 3

1977 ◽  
Vol 8 (15) ◽  
pp. no-no
Author(s):  
P. CARAMELLA ◽  
R. W. GANDOUR ◽  
J. A. HALL ◽  
C. G. DEVILLE ◽  
K. N. HOUK
Keyword(s):  
Molecular Orbitals
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