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.

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.

scholarly journals Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Chun-Hung Wang ◽  
Anthony C. Terracciano ◽  
Artёm E. Masunov ◽  
Mengyu Xu ◽  
Subith S. Vasu
Keyword(s):  
Molecular Structure ◽  
Crystal Packing ◽  
Molecular Crystals ◽  
Normal Modes ◽  
Rapid Identification ◽  
Medical Attention ◽  
Dispersion Interactions ◽  
Pain Reliever ◽  
Fentanyl Analogs ◽  
High Bioavailability

AbstractFentanyl is a potent synthetic opioid pain reliever with a high bioavailability that can be used as prescription anesthetic. Rapid identification via non-contact methods of both known and emerging opioid substances in the fentanyl family help identify the substances and enable rapid medical attention. We apply PBEh-3c method to identify vibrational normal modes from 0.01 to 3 THz in solid fentanyl and its selected analogs. The molecular structure of each fentanyl analog and unique arrangement of H-bonds and dispersion interactions significantly change crystal packing and is subsequently reflected in the THz spectrum. Further, the study of THz spectra of a series of stereoisomers shows that small changes in molecular structure results in distinct crystal packing and significantly alters THz spectra as well. We discuss spectral features of synthetic opioids with higher potency than conventional fentanyl such as ohmefentanyl and sufentanil and discover the pattern of THz spectra of fentanyl analogs.

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 chemistry of aliphatic unconjugated nitramines. II. Intramolecular properties and crystal packing

1969 ◽  
Vol 22 (12) ◽  
pp. 2505 ◽  
Author(s):  
J Stals
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Dipole Moments ◽  
Molecular Crystals ◽  
Bond Orders ◽  
Bond Energies ◽  
Electric Dipole Moments ◽  
Charge Distributions ◽  
Hydrogen Bonding Interactions ◽  
Vb Structures

The VESCF(BJ)-MO electric dipole moments, molecular ionization potentials, electronic bond energies, charge distributions, and bond orders for nitramide, N-methylnitramine, and s- and as-N,N- dimethylnitramines are reported. The packing of nitramide, RDX, and HNX in their molecular crystals is rationalized in terms of electrostatic and hydrogen-bonding interactions. Simple VB structures do not readily predict their calculated MO charge distributions and bond orders.

Quantifying Mechanical Properties of Molecular Crystals: A Critical Overview of Experimental Elastic Tensors

2021 ◽  
Author(s):  
Peter R. Spackman ◽  
Arnaud Grosjean ◽  
Sajesh P. Thomas ◽  
Durga Prasad Karothu ◽  
Panče Naumov ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Crystals ◽  
Critical Overview
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