scholarly journals π-electron content of rings in polycyclic conjugated compounds – A valence bond based measure of local aromaticity

2017 ◽  
Vol 1116 ◽  
pp. 163-173 ◽  
Author(s):  
Slavko Radenković ◽  
Marija Antić ◽  
Slađana Đorđević ◽  
Benoît Braïda
Keyword(s):  
Valence Bond ◽  
Electron Content ◽  
Conjugated Compounds ◽  
Local Aromaticity

Effect of Benzo-Annelation on Local Aromaticity in Heterocyclic Conjugated Compounds

2014 ◽  
Vol 118 (49) ◽  
pp. 11591-11601 ◽  
Author(s):  
Slavko Radenković ◽  
Jelena Kojić ◽  
Jelena Petronijević ◽  
Marija Antić
Keyword(s):  
Conjugated Compounds ◽  
Local Aromaticity

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

TEC (Total Electron Content) Models

1989 ◽  
Author(s):  
Jr. Mazzella ◽  
Larson Andrew J. ◽  
Dickson Kevin P. ◽  
Peter
Keyword(s):  
Total Electron Content ◽  
Electron Content ◽  
Total Electron

Variations of the total electron content in the ionosphere from GPS data recorded during the Hector Mine earthquake of October 16, 1999, California

2004 ◽  
Vol 6 (5) ◽  
pp. 339-354 ◽  
Author(s):  
E. L. Afraimovich ◽  
E. I. Astafieva ◽  
M. B. Gokhberg ◽  
V. M. Lapshin ◽  
V. E. Permyakova ◽  
...  
Keyword(s):  
Total Electron Content ◽  
Gps Data ◽  
Electron Content ◽  
Total Electron

Kekulé index for valence bond structures of conjugated systems containing cyclobutadiene

1978 ◽  
Vol 43 (5) ◽  
pp. 1375-1392 ◽  
Author(s):  
Ante Graovac ◽  
Ivan Gutman ◽  
Milan Randić ◽  
Nenad Trinajstić
Keyword(s):  
Valence Bond ◽  
Conjugated Systems
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