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Cultures around the globe have been telling stories about unicorns for hundreds of years. Inset: best least-squares superposition of the two asymmetric units, overlaid onto the thiazete group, with the corresponding root mean square deviation. Al-Nabulsi I. Toropova M. After this it opens a new tab where you will see the information of this tool along with another button. Kabe Y.
Find articles by Davide Gentile. Schlegel H.
It should be stressed, however, that absolute energy differences are quite low less than 2 kcal per mol per molecule and their magnitudes depend on the theoretical framework. It can be thus concluded that the mutual conversion between the two forms is thermodynamically not possible; in principle, only B could spontaneously transform into A, but such a phase change was never observed since the synthesis of B in To gain insights into the relative weight of different NCI in determining the cohesive energy of the two crystal forms, it is desirable to decompose E coh into terms that can be associated with specific physical-chemical classes of intermolecular interactions.
In any case Section S4 ESI , all the computational recipes we tested agree very well in their general trends, and even quantitatively as concerns the electrostatic terms Fig.
Therefore, the general conclusions remain the same irrespective of the specific energy decomposition scheme adopted. A close look to individual energy contributions Fig. As molecules come closer and closer while the cell volume shrinks Section 3. However, lowering T implies rigid translations of molecular units toward each other Section 3. Yet, neither structural discontinuities nor significant conformational changes were appreciable in either phase, in strict agreement with the ECDA predictions.
Thus, we conclude that the present study demonstrates that electrostatic energy terms are invariably the dominant ones Fig. As expected on the basis of the more favorable electrostatic energies Section 3.
Moreover, in both polymorphs the dipole magnitude increases at low T. Recently, some of us demonstrated 23 that the crystal field has a significant enhancing effect on the dipole moment of the isolated DTC molecule.
In particular, crystal packing forces the atomic polarization to decrease and makes it less effective in counteracting CT contributions, in agreement also with previous studies. This complies well with the increasing importance of electrostatic contributions to the total lattice energy at low T.
As molecules become closer and closer, their local electric fields cooperate more effectively, determining a shift of the system toward more attractive regions of the Coulomb and polarization potentials. Single crystal X-ray diffraction experiments were complemented by accurate quantum mechanical and semiempirical simulations, both in the solid state and in the gas phase, to disclose how energetic and structural factors cooperate in giving rise to different crystal packings.
In this respect, DTC is an ideal test case to investigate the interplay of dispersive and electrostatic interactions, as it lacks strong hydrogen bonds and does not undergo structural phase transitions in the T range here explored. Lowering T implies just a reduction of the intermolecular centre of mass distances, and does not significantly affect conformations and mutual orientations of neighboring molecules.
Accordingly, most intermolecular close contacts are similar in the two polymorphs. This rotation is kinetically hindered in the solid state, as the system is monotropic in the K — RT range, with the phase B as the metastable one. A hypothetical conformational change in the asymmetric unit is never compatible with the pristine crystal lattice, as it produces unfavorable intermolecular interactions that must be relieved at the expense of the lattice cohesive energy.
In both polymorphs, the T -driven reduction of the cell volume increases the strength of electrostatic interactions and, in particular, decreases the atomic dipolar polarization terms and cause the total molecular dipole moment to increase. At the same time, dispersive interactions become less effective, as repulsive terms are enhanced by closer proximity of neighbouring molecules at lower temperatures.
These results do not depend on the specific computational method employed to decompose the crystal cohesive energy into individual NCI terms.
This conformity of views provides in our opinion solid grounds to our interpretation of crystal field effects of DTC as dominated by electrostatics, and in particular by permanent molecular dipole moments.
The presence of strong hydrogen bond patterns, as well as more than one molecule in the asymmetric unit, would likely complicate the picture. Structural and energetic investigations as a function of T on other suitable test cases will provide further insights on this topic. In conclusion, we showed that multi- T single-crystal X-ray diffraction experiments, combined with quantum mechanical and semiempirical calculations, allow to go a step further with respect to the static view provided by usual computational polymorph screening, which focuses on the most stable structures at 0 K and does not explicitly take into account finite- T effects.
In addition, the present study provides accurate experimental molecular geometries and thermal expansion coefficient estimates in a couple of subtly different polymorphs, and might be useful as a reference test bench for predictive calculations of thermal properties and crystal structures.
The Authors thank prof. Clerici for provision of the title compound. Thanks are also due to prof. Gavezzotti for fruitful discussions. Colombo of the Italian CNR is also to be warmly thanked for technical assistance. CCDC — RSC Adv. Published online Nov Ahmed M. Author information Article notes Copyright and License information Disclaimer.
Corresponding author. Received Sep 28; Accepted Nov 7. Introduction Different polymorphs have different intensive physical properties.
Open in a separate window. Scheme 1. Methods 2. Rigid body analysis and hydrogen atoms treatment The experimental atomic coordinates were corrected for the rigid-body libration of the asymmetric unit, 27 as computed through the Schomaker and Trueblood TLS decomposition procedure 28 of the experimental Debye—Waller tensors.
Solid-state quantum simulations Following commonly accepted procedures, 33—36 single-point periodic DFT calculations were carried out on the accurate X-ray structures of DTC polymorphs Section 2. In vacuo quantum simulations The Gaussian09 program 49 was employed throughout. Quality assessment and reproducibility CCDC — contain the full supplementary crystallographic data for this work.
Results and discussion 3. Molecular conformation The title compound is chiral and its known A and B polymorphs are both centrosymmetric racemates. Inset: best least-squares superposition of the two asymmetric units, overlaid onto the thiazete group, with the corresponding root mean square deviation. Crystal packing Fig. The plot shows the frequency of intermolecular pairs of internal d i and external d e distances describing the closest atomic contacts with the in-crystal molecular Hirshfeld surface.
Light blue points mean increasing frequency. Conformational interconversion paths In the gas phase, the two DTC conformers have essentially the same energy after full coordinate optimization. Virtual polymorph screening To gain insights into the relative interplay of molecular conformation and crystal packing, either conformer was fully optimized within the lattice of the other one, 19 comparing the virtual structures so generated with the actual ones.
Standard convergence criteria 37 on energy and its gradient were employed. Lattice energies take into account the conformational relaxation of the asymmetric unit and are expressed in kcal per mol per molecule. Lattice cohesive energies and energy ranking Fig.
Lattice cohesive energies, E coh , of the A blue rhombi and B red triangles DTC polymorphs per molecule, as evaluated by periodic calculations at the M06 pob-TZVP theory level, from the experimental structures as a function of T. Energy decomposition To gain insights into the relative weight of different NCI in determining the cohesive energy of the two crystal forms, it is desirable to decompose E coh into terms that can be associated with specific physical-chemical classes of intermolecular interactions.
Measure units are Kelvin, Debye and degrees. This color is as bright as the ocean and the perfect color to make a neutral outfit bold or make the bold even bolder. Stay up to date with our latest jewelry, breath-taking experiences, and special updates in our whimsical newsletter. Close menu. Close cart. Order note. Shipping and taxes calculated at checkout. Check out. Your cart is currently empty. Today Only! Without further ado, here’s a selection of some of our favorite unicorn quotes!
I almost fell off my unicorn! Unless you can be a unicorn, then be a unicorn. Greish K. Drug Des. Development of new HO-1 inhibitors by a thorough scaffold-hopping analysis. Davis G. Degtyarenko K. ChEBI: A database and ontology for chemical entities of biological interest. Nucleic Acids Res. Pereira F. QSAR-assisted virtual screening of lead-like molecules from marine and microbial natural sources for antitumor and antibiotic drug discovery. Toropova M. Searching therapeutic agents for treatment of Alzheimer disease using the Monte Carlo method.
Toropova A. Cheeseright T. Molecular field extrema as descriptors of biological activity: Definition and validation. Vyas V. Indian J. Hopf T. Sequence co-evolution gives 3D contacts and structures of protein complexes.
Laskowski R. Alon A. Sheu J. Study on cytotoxic oxygenated desmosterols isolated from the red alga Galaxaura marginata. Liu M. Marine bromophenol bis 2,3-dibromo-4,5-dihydroxybenzyl ether, induces mitochondrial apoptosis in K cells and inhibits topoisomerase I in vitro.
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Johannessen M. Antagonist action of progesterone at sigma-receptors in the modulation of voltage-gated sodium channels. Barf T. Stewart J. Suitability of the PM3-derived molecular electrostatic potentials. Qiao F. Membrane lipids: Where they are and how they behave. Cell Biol. Over Soundboard. Windows Sounds. Here are some new sounds in Windows 10 Was this information helpful?
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