Theoretical studies on the acylation reactions of ammonia by ketenes: Determination of reactivity by molecular orbital theory (part 54)

1988 ◽  
Vol 1 (2) ◽  
pp. 83-90 ◽  
Author(s):  
Ikchoon Lee ◽  
Chang Hyun Song ◽  
Tea Seop Uhm
Keyword(s):  
Molecular Orbital ◽  
Theoretical Studies ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Acylation Reactions

scholarly journals The determination of molecular orbitals

1949 ◽  
Vol 198 (1052) ◽  
pp. 1-13 ◽  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbitals ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Energy States ◽  
Molecular Framework

In the molecular orbital theory of valency the electrons are assigned to the whole molecule rather than to atoms or to other localized parts. While the method has advantages in dealing with the properties of a molecule as a whole, such as its energy states, the extension of each orbital over the molecular framework is a disadvantage when dealing with localized properties such as directed bonds. This paper deals in a general way with the equations which molecular orbitals must satisfy, allowing for the exchange of electrons between orbitals. It is then shown that when molecules have properties of symmetry the equations can be transformed so as to be satisfied by orbitals which have the property of equivalence. These can be regarded under certain conditions as directed orbitals and the conditions for these are discussed. To illustrate the method molecules of the type XY 2 are considered.

Bond Phase Determination of HOMO/LUMO and ‘Ethylene’ in Benzenoid Hydrocarbons

2002 ◽  
Vol 57 (11) ◽  
pp. 854-856
Author(s):  
Tetsuo Morikawa ◽  
Susumu Narita ◽  
Tai-ichi Shibuyaa
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Benzenoid Hydrocarbons ◽  
Phase Determination ◽  
Molecular Graphs ◽  
Homo And Lumo ◽  
Valence Theory ◽  
Homo Lumo

Classical valence theory suggests the existence of strongly localized bonds (double bonds), i.e., of ethylene-like molecules, in benzenoid hydrocarbons (molecular graphs Bs); such an ‘ethylene’ is an edge in a hexagon that contacts with three hexagon faces in B. The phase of a bond is defined as the sign either plus for bonding or minus for antibonding. By use of perturbation molecular orbital theory we conclude that the phase of each bond that meets at the ethylene has necessarily the minus sign in HOMOof B; the bond phase alters in HOMO and LUMO of B.

Bonding in Transition Metal Silyl Dimers. Molecular Orbital Theory

1989 ◽  
Author(s):  
Alfred B. Anderson ◽  
Paul Shiller ◽  
Eugene A. Zarate ◽  
Claire A. Tessier-Youngs ◽  
Wiley J. Youngs
Keyword(s):  
Transition Metal ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Approximate molecular orbital theory for inorganic molecules

1970 ◽  
Vol 16 (4) ◽  
pp. 291-302 ◽  
Author(s):  
R. D. Brown ◽  
K. R. Roby
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Inorganic Molecules
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