Stacking interactions of borazine: important stacking at large horizontal displacements and dihydrogen bonding governed by electrostatic potentials of borazine

2019 ◽  
Vol 21 (44) ◽  
pp. 24554-24564
Author(s):  
Dušan P. Malenov ◽  
Andrea J. Aladić ◽  
Snežana D. Zarić
Keyword(s):  
Potential Energy ◽  
Crystal Structures ◽  
Potential Energy Surfaces ◽  
Electrostatic Potentials ◽  
Stacking Interactions ◽  
Dihydrogen Bonding ◽  
Energy Surfaces ◽  
Horizontal Displacements

A detailed scan of potential energy surfaces for borazine stacking revealed important interactions encountered in borazine crystal structures.

scholarly journals Chelated metal ions modulate the strength and geometry of stacking interactions: energies and potential energy surfaces for chelate–chelate stacking

2018 ◽  
Vol 20 (20) ◽  
pp. 14053-14060 ◽  
Author(s):  
Dušan P. Malenov ◽  
Snežana D. Zarić
Keyword(s):  
Potential Energy ◽  
Dft Calculations ◽  
Metal Ions ◽  
Potential Energy Surfaces ◽  
Electrostatic Potentials ◽  
Stacking Interactions ◽  
Energy Surfaces

CCSD(T)/CBS and DFT calculations show very strong stacking of acac-type chelates, up to −9.70 kcal mol−1. Different electrostatic potentials above the metals cause different geometries of the most stable chelate–chelate stacking interactions.

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.

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