Molecular orbital theory of the electronic structures of one-dimensional molecular crystals

1979 ◽  
Vol 54 (1) ◽  
pp. 1-14 ◽  
Author(s):  
Akira Imamura ◽  
Kazuyoshi Tanaka ◽  
Tokio Yamabe ◽  
Kenichi Fukui
Keyword(s):  
Molecular Orbital ◽  
Electronic Structures ◽  
Molecular Crystals ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
One Dimensional

Non-empirical molecular orbital theory of the electronic structure of molecular crystals

1975 ◽  
Vol 37 (1) ◽  
pp. 1-16 ◽  
Author(s):  
S�amus F. O'Shea ◽  
David P. Santry
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Molecular Crystals ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Structure Of Molecular Crystals

The Electronic Structures of A2Y4 Molecules

1963 ◽  
Vol 16 (5) ◽  
pp. 737 ◽  
Author(s):  
RD Brown ◽  
RD Harcourt
Keyword(s):  
Molecular Orbital ◽  
Electronic Structures ◽  
Lone Pair ◽  
Orbital Method ◽  
Molecular Orbital Theory ◽  
Bond Properties ◽  
Orbital Theory ◽  
The Core ◽  
Valence Electrons ◽  
Charge Rule

A study of the electronic structures of A2Y4 molecules containing 34, 36, and 38 valence electrons has been made. An approximate VESCF, molecular- orbital method was used, attention being concentrated mainly on the delocalization of σ-electrons which are classically regarded as lone-pairs on the Y atoms. The results provide explanations of the main features of many of the observed AA- and AY-bond lengths and YAY-bond angles of N2O4, C2O42-, B2F4, B2Cl4, C2F4, C2Cl4, S2O42-, and N2F4. Other A2Y4 systems which have either not been fully characterized or not yet reported are also considered. The extent of lone-pair delocalization is shown to be governed by a parameter aσ, related to the coulomb and resonance parameters of H�ckel molecular-orbital theory. General trends in the value of aσ can be predicted from values of the core charges of A and Y towards the o-electrons concerned. A more detailed "adjacent charge" rule emerges. It differs from the classical rule in that for A2Y4 systems, adjacent negative formal charges on the A atoms should not very greatly affect the AA-bond properties. Difficulties were encountered in consistently interpreting the properties of some A2F4 and A2Cl4 compounds. These deserve further attention.

Molecular Orbital Theory for Infinite Systems: Hydrogen‐Bonded Molecular Crystals

1972 ◽  
Vol 56 (5) ◽  
pp. 2011-2016 ◽  
Author(s):  
J. Bacon ◽  
D. P. Santry
Keyword(s):  
Molecular Orbital ◽  
Molecular Crystals ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Infinite Systems ◽  
Hydrogen Bonded
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