Calculations of models of the σ-electron structure of molecules. IV. On the localizability of the virtual σ-molecular orbitals of acetylene, ethylene, and ethane

1969 ◽  
Vol 34 (2) ◽  
pp. 660-662 ◽  
Author(s):  
R. Polák
Keyword(s):  
Molecular Orbitals ◽  
Electron Structure ◽  
Structure Of Molecules

Calculation of the electron structure of zinc phthalocyanine by the method of molecular orbitals

1999 ◽  
Vol 66 (6) ◽  
pp. 896-900 ◽  
Author(s):  
O. N. Bubel' ◽  
E. F. Kislyakov ◽  
D. I. Sagaidak ◽  
G. G. Fedoruk
Keyword(s):  
Molecular Orbitals ◽  
Electron Structure ◽  
Zinc Phthalocyanine

scholarly journals ELECTRON PARAMETERS OF 1,1,1,2 - TETRAFLUOROALKANES

2021 ◽  
pp. 106-112
Author(s):  
Алексей Викторович Котомкин ◽  
Наталья Петровна Русакова ◽  
Владимир Владимирович Туровцев ◽  
Юрий Димитриевич Орлов
Keyword(s):  
Quantum Theory ◽  
Functional Groups ◽  
Electron Structure ◽  
Intramolecular Interactions ◽  
Atoms In Molecules ◽  
Structure Of Molecules

Найдена равновесная структура молекул ряда тетрафторалканов вида CF-CFH-(CH) -CH, где 0 ≤ n ≤ 7; в рамках QTAIM вычислены электронные параметры групп, рассмотрены внутримолекулярные взаимодействия, построена шкала электроотрицательностей групп. Within the «quantum theory of atoms in molecules» (QTAIM) the electron structure of molecules of the tetrafluorinealkane series CF-CFH-(CH)-CH, where 1 ≤ n ≤ 7, was studied. Intramolecular interactions were considered. Series of electronegativity of the functional groups has been made.

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