Energies of selected conformers/rotamers of the unsubstituted linear polyenes C 2 n H 2 n +2 : Results at the B3LYP/6-311++G( d,p ) ( n  = 2–14) and MP2(FC)/aug-cc-pVDZ ( n  = 2–7) computational levels

2018 ◽  
Vol 15-16 ◽  
pp. 97-106
Author(s):  
George R. De Maré ◽  
Charles W. Bock
Keyword(s):  
Linear Polyenes

A free-electron theory of conjugated molecules

1953 ◽  
Vol 49 (4) ◽  
pp. 650-658 ◽  
Author(s):  
J. Stanley Griffith
Keyword(s):  
Free Electron ◽  
Wave Functions ◽  
Electron Charge ◽  
Algebraic Equations ◽  
Electron Wave ◽  
Electron Theory ◽  
Conjugated Molecules ◽  
Electron Charge Density ◽  
Linear Polyenes ◽  
Alternant Hydrocarbons

ABSTRACTThe values of a free-electron eigenfunotion at the carbon nuclei of a conjugated hydrocarbon are found to satisfy a system of algebraic equations. These equations are similar in form to those obtained in the method known as the linear combination of atomic orbitale but only coincide with them for linear polyenes and benzene. The symmetry, degeneracy and energy of the eigenvectors of these free-electron equations correspond exactly to those of the free-electron wave functions found by the usual methods. From this correspondence, a theorem is deduced about the free-electron charge density in alternant hydrocarbons.

ChemInform Abstract: GEOMETRIES OF FIRST TRIPLET STATES OF LINEAR POLYENES

1978 ◽  
Vol 9 (10) ◽  
Author(s):  
V. BONACIC-KOUTECKY ◽  
SHINGO-ISHIMARU SHINGO-ISHIMARU
Keyword(s):  
Triplet States ◽  
Linear Polyenes

Franck–Condon analysis of the 1 1Ag→1 1Bu absorption in linear polyenes with two through six double bonds

1981 ◽  
Vol 75 (8) ◽  
pp. 3765-3769 ◽  
Author(s):  
Mark F. Granville ◽  
Bryan E. Kohler ◽  
Judith Bannon Snow
Keyword(s):  
Double Bonds ◽  
Linear Polyenes ◽  
Franck Condon

Energies, resonance and UHF instabilities in polycyclic aromatic hydrocarbons and linear polyenes

1998 ◽  
Vol 287 (5-6) ◽  
pp. 537-541 ◽  
Author(s):  
Michael E Colvin ◽  
Curtis L Janssen ◽  
Edward T Seidl ◽  
Ida M.B Nielsen ◽  
Carl F Melius
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Polycyclic Aromatic ◽  
Linear Polyenes ◽  
Uhf Instabilities

Quantitative Analysis of Photochemical Reactions Utilizing High Pressure Liquid Chromatography: Linear Polyenes Related to Vitamin A

1979 ◽  
Vol 2 (8) ◽  
pp. 1205-1218 ◽  
Author(s):  
Walter H. Waddell ◽  
Patricia M. Dawson ◽  
Daniel L. Hopkins ◽  
Karen L. Rach ◽  
Motokazu Uemura ◽  
...  
Keyword(s):  
High Pressure ◽  
Liquid Chromatography ◽  
Quantitative Analysis ◽  
Vitamin A ◽  
High Pressure Liquid Chromatography ◽  
Photochemical Reactions ◽  
Linear Polyenes

Extent of charge separation in suddenly polarized twisted excited states of linear polyenes

1977 ◽  
Vol 99 (11) ◽  
pp. 3587-3596 ◽  
Author(s):  
M. C. Bruni ◽  
J. P. Daudey ◽  
J. Langlet ◽  
J. P. Malrieu ◽  
F. Momicchioli
Keyword(s):  
Excited States ◽  
Charge Separation ◽  
Linear Polyenes

Trans cis isomerization in long linear polyenes as beta-carotene models: a comparative CAS-PT2 and DFT study

1997 ◽  
Vol 92 (3) ◽  
pp. 359-364 ◽  
Author(s):  
By FERNANDO BERNARDI ◽  
MARCO GARAVELLI ◽  
MASSIMO OLUCCI
Keyword(s):  
Beta Carotene ◽  
Dft Study ◽  
Linear Polyenes
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