How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?

2015 ◽  
Vol 15 (11) ◽  
pp. 5624-5628 ◽  
Author(s):  
Mark A. Spackman
Keyword(s):  
Intermolecular Interaction ◽  
Topological Analysis ◽  
Interaction Energies ◽  
Electron Densities

X·F (X=C, N, O and S) Noncovalent Weak Intermolecular Interactions

2014 ◽  
Vol 881-883 ◽  
pp. 192-195
Author(s):  
Yan Zhi Liu ◽  
Huian Tang
Keyword(s):  
Intermolecular Interaction ◽  
Electron Density ◽  
Intermolecular Interactions ◽  
Topological Analysis ◽  
Interaction Energies ◽  
Weak Intermolecular Interaction ◽  
Weak Intermolecular Interactions ◽  
The Stability ◽  
Bsse Correction ◽  
Computational Level

A number of X···F (X=C, N, O and S) noncovalent weak intermolecular interaction systems of CH3-F···XO2 (X=C, N, O and S) has been investigated at B3LYP/6-311++G(d, p) computational level. A topological analysis of the electron density for the X···F (X=C, N, O and S) noncovalent weak bonds was performed using Baders theory of atom-in-molecules (AIM). The interaction content of the F···X in H3CF···CO2 complex would mainly represent more π property than others. The interaction energies data without (ΔE) and with (ΔEcp) BSSE correction showed that the stability of the four complexes of the H3CF···DB2 system increases in the order of H3CF···O3 < H3CF···NO2 < H3CF···CO2 < H3CF···SO2.

Is there a future for topological analysis in experimental charge-density research?

2017 ◽  
Vol 73 (3) ◽  
pp. 325-329 ◽  
Author(s):  
Birger Dittrich
Keyword(s):  
Charge Density ◽  
Intermolecular Interaction ◽  
Intermolecular Interactions ◽  
Chemical Bonding ◽  
Topological Analysis ◽  
Theoretical Chemistry ◽  
Research Tool ◽  
Interaction Energies ◽  
Research Focus ◽  
Experimental Charge Density

Topological analysis using Bader and co-worker'sAtoms in Moleculestheory has seen many applications in theoretical chemistry and experimental charge-density research. A brief overview of successful early developments, establishing topological analysis as a research tool for characterizing intramolecular chemical bonding, is provided. A lack of vision in many `descriptive but not predictive' subsequent studies is discussed. Limitations of topology for providing accurate energetic estimates of intermolecular interaction energies are put into perspective. It is recommended that topological analyses of well understood bonding situations are phased out and are only reported for unusual bonding. Descriptive studies of intermolecular interactions should have a clear research focus.

Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study

2006 ◽  
Vol 62 (3) ◽  
pp. 513-520 ◽  
Author(s):  
Elizabeth A. Zhurova ◽  
Vladimir G. Tsirelson ◽  
Vladimir V. Zhurov ◽  
Adam I. Stash ◽  
A. Alan Pinkerton
Keyword(s):  
High Pressure ◽  
Energy Density ◽  
Low Temperature ◽  
Intermolecular Interaction ◽  
Electron Density ◽  
Chemical Bonding ◽  
Topological Analysis ◽  
Interaction Energies ◽  
Molecular Layers ◽  
Very Low Temperature

Chemical bonding in the pentaerythritol crystal based on the experimental electron density at 15 (1) K, and theoretical calculations at the experimental molecular geometries obtained at room and low (15 K) temperatures have been analyzed and compared in terms of the topological analysis. Topological electron-density features corresponding to the high-pressure (1.15 GPa) geometry are also reported. In addition to the bond critical points (CPs) within the molecular layers, CPs between the atoms of different molecular layers have been located and the bonding character of these relatively weak interactions discussed. Atomic charges and energies have been integrated over the atomic basins delimited by the zero-flux surfaces, and the intermolecular interaction energies have been calculated. The interaction between molecular layers in the crystal becomes stronger both at very low temperature and high pressure, as demonstrated by the more negative intermolecular interaction energies, higher electron density and energy density values at the CPs, and sharper electronic-energy density profiles.

scholarly journals Intermolecular interaction energies in transition metal coordination compounds

CrystEngComm ◽  
2015 ◽  
Vol 17 (48) ◽  
pp. 9300-9310 ◽  
Author(s):  
Andrew G. P. Maloney ◽  
Peter A. Wood ◽  
Simon Parsons
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Coordination Compounds ◽  
Metal Coordination ◽  
Interaction Energies

The PIXEL method has been parameterised and validated for transition metals, extending its applicability from ~40% to ~85% of all published crystal structures.

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

2015 ◽  
Vol 119 (30) ◽  
pp. 9477-9495 ◽  
Author(s):  
Nohad Gresh ◽  
Judit E. Sponer ◽  
Mike Devereux ◽  
Konstantinos Gkionis ◽  
Benoit de Courcy ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Molecular Mechanics ◽  
Intermolecular Interaction ◽  
Interaction Energies
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