Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies

CrystEngComm ◽  
2014 ◽  
Vol 16 (45) ◽  
pp. 10428-10438 ◽  
Author(s):  
Roman I. Zubatyuk ◽  
Anna A. Sinelshchikova ◽  
Yulia Y. Enakieva ◽  
Yulia G. Gorbunova ◽  
Aslan Y. Tsivadze ◽  
...  
Keyword(s):  
Intermolecular Interaction ◽  
Crystal Packing ◽  
Computational Approach ◽  
Interaction Energies

Principal features of crystal packing for the series of complexes were revealed by computational approach.

Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals

2015 ◽  
Vol 51 (18) ◽  
pp. 3735-3738 ◽  
Author(s):  
Michael J. Turner ◽  
Sajesh P. Thomas ◽  
Ming W. Shi ◽  
Dylan Jayatilaka ◽  
Mark A. Spackman
Keyword(s):  
Mechanical Properties ◽  
Intermolecular Interaction ◽  
Crystal Packing ◽  
Molecular Crystals ◽  
Interaction Energies

Energy frameworks provide an approach to understanding crystal packing by combining quantitative intermolecular interaction energies with qualitative and appealing graphics.

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.

The lines-of-force landscape of interactions between molecules in crystals; cohesive versus tolerant and `collateral damage' contact

2010 ◽  
Vol 66 (3) ◽  
pp. 396-406 ◽  
Author(s):  
Angelo Gavezzotti
Keyword(s):  
Crystal Structures ◽  
Structure Prediction ◽  
Crystal Packing ◽  
Minimum Energy ◽  
Lattice Energy ◽  
Interaction Force ◽  
Coordination Shell ◽  
Geometrical Parameters ◽  
Interaction Energies ◽  
Organic Salts

A quantitative analysis of relative stabilities in organic crystal structures is possible by means of reliable calculations of interaction energies between pairs of molecules. Such calculations have been performed by the PIXEL method for 1108 non-ionic and 98 ionic organic crystals, yielding total energies and separate Coulombic polarization and dispersive contributions. A classification of molecule–molecule interactions emerges based on pair energy and its first derivative, the interaction force, which is estimated here explicitly along an approximate stretching path. When molecular separation is not at the minimum-energy value, as frequently happens, forces may be attractive or repulsive. This information provides a fine structural fingerprint and may be relevant to the mechanical properties of materials. The calculations show that the first coordination shell includes destabilizing contacts in ∼ 9% of crystal structures for compounds with highly polar chemical groups (e.g. CN, NO2, SO2). Calculations also show many pair contacts with weakly stabilizing (neutral) energies; such fine modulation is presumably what makes crystal structure prediction so difficult. Ionic organic salts or zwitterions, including small peptides, show a Madelung-mode pairing of opposite ions where the total lattice energy is stabilized from sums of strongly repulsive and strongly attractive interactions. No obvious relationships between atom–atom distances and interaction energies emerge, so analyses of crystal packing in terms of geometrical parameters alone should be conducted with due care.

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

scholarly journals A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

2021 ◽  
Author(s):  
Srimukh Prasad Veccham ◽  
Joonho Lee ◽  
Yuezhi Mao ◽  
Paul R. Horn ◽  
Martin Head-Gordon
Keyword(s):  
Charge Transfer ◽  
Intermolecular Interaction ◽  
Interaction Energies ◽  
Complete Decomposition ◽  
Charge Transfer Interaction

A non-perturbative scheme for complete decomposition of energy and charge associated with charge transfer interaction into pairwise additive components.

Prediction of magnesium tetraethynylporphyrin’s solubility by theoretical calculation

2019 ◽  
Vol 23 (10) ◽  
pp. 1144-1148 ◽  
Author(s):  
Keisuke Ogumi ◽  
Yutaka Matsuo
Keyword(s):  
Theoretical Calculation ◽  
Intermolecular Interaction ◽  
Interaction Energies ◽  
Porphyrin Derivatives ◽  
Vis Spectroscopy ◽  
Porphyrin Core ◽  
Counterpoise Method

To investigate the solubility of porphyrin derivatives, their intermolecular interaction energies were calculated by the counterpoise method at the B97D3/6-31G(d) level. It was found that the calculated intermolecular interaction energies corresponded to the solubility measured by UV-vis spectroscopy. This correlation was consistent with differences in substituents and in the metals in the porphyrin core.

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