Molecular Conformation
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2022 ◽  
Vol 9 ◽  
Yoshika Takewaki ◽  
Takuji Ogawa ◽  
Yosuke Tani

Modulating the stimulus-responsiveness of a luminescent crystal is challenging owing to the complex interdependent nature of its controlling factors, such as molecular structure, molecular conformation, crystal packing, optical properties, and amorphization behavior. Herein, we demonstrate a halogen-exchange approach that disentangles this problem, thereby realizing the modulation of room-temperature phosphorescence-to-phosphorescence mechanochromism. Replacing the bromine atoms in a brominated thienyl diketone with chlorine atoms afforded isostructural crystals; i.e., molecules with different halogen atoms exhibited the same molecular conformation and crystal packing. Consequently, amorphization behavior toward mechanical stimulation was also the same, and the phosphorescence of amorphous states originated from the same conformer of each diketone. In contrast, the phosphorescence properties of each conformer were modulated differently, which is ascribable to heavy atom effects, resulting in the modulation of the mechanochromism. Thus, halogen exchange is a promising approach for modulating the stimulus-responsive photofunctions of crystals involving spin-forbidden processes.

Agronomy ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 137
Ionica Coţovanu ◽  
Silvia Mironeasa

The study was conducted to determine the influence of buckwheat fractions (BF) on the physicochemical characteristics of wheat flour (WF), dough rheology, and bread quality parameters. Buckwheat seeds’ fractionation influenced the microstructure and molecular conformation depending on the particle size (PS). The protein content of the WF–BF improved when the medium PS was added and decreased for large and small PS. Lipids and ash increased with the increase in BF amount in all samples in comparison with the control. Dough tenacity increased with BF addition, being higher than in WF dough only when large PS were added, while samples with medium and small PS presented a lower tenacity in comparison with the control. Dough extensibility decreased significantly in all samples when BF increased, as follows: M ˃ S ˃ L. Dough viscoelastic moduli increased proportionally when adding large PS, while the addition of medium PS (5–15%) and small PS decreased it. Bread firmness, springiness, and gumminess rose proportionally with the addition level. Bread volume decreased when BF increased, and medium PS had a good influence on this parameter. Bread porosity and elasticity presented higher values than for the control bread, but these decreased when the BF amount increased. Flour and bread crust and crumb color parameters were also influenced by different fractions of BF addition.

2021 ◽  
Vol 19 ◽  
Kikuko Iida ◽  
Toyokazu Muto ◽  
Miyuki Kobayashi ◽  
Hiroaki Iitsuka ◽  
Kun Li ◽  

Abstract: X-ray crystal and Hirshfeld surface analyses of 2-hydroxy-7-methoxy-3-(2,4,6-trimethylbenzoyl)naphthalene and its 2-methoxylated homologue show quantitatively and visually distinct molecular contacts in crystals and minute differences in the weak intermolecular interactions. The title compound has a helical tubular packing, where molecules are piled in a two-folded head-to-tail fashion. The homologue has a tight zigzag molecular string lined up behind each other via nonclassical intermolecular hydrogen bonds between the carbonyl oxygen atom and the hydrogen atom of the naphthalene ring. The dnorm index obtained from the Hirshfeld surface analysis quantitatively demonstrates stronger molecular contacts in the homologue, an ethereal compound, than in the title compound, an alcohol, which is consistent with the higher melting temperature of the former than the latter. Stabilization through the significantly weak intermolecular nonclassical hydrogen bonding interactions in the homologue surpasses the stability imparted by the intramolecular C=O…H–O classical hydrogen bonds in the title compound. The classical hydrogen bond places the six-membered ring in the concave of the title molecule. The hydroxy group opposingly disturbs the molecular aggregation of the title compound, as demonstrated by the distorted H…H interactions covering the molecular surface, owing to the rigid molecular conformation. The position of effective interactions predominate over the strength of the classical/nonclassical hydrogen bonds in the two compounds.

Small Methods ◽  
2021 ◽  
pp. 2101283
Ferran Pujol‐Vila ◽  
Pedro Escudero ◽  
Pau Güell‐Grau ◽  
Carlos Pascual‐Izarra ◽  
Rosa Villa ◽  

2021 ◽  
Qiyuan Zhao ◽  
Hsuan-Hao Hsu ◽  
Brett Savoie

Transition state searches are the basis for characterizing reaction mechanisms and activation energies, and are thus central to myriad chemical applications. Nevertheless, common search algorithms are sensitive to molecular conformation and the conformational space of even medium-sized reacting systems are too complex to explore with brute force. Here we show that it is possible to train a classifier to learn the features of conformers that conduce successful transition state searches, such that optimal conformers can be down-selected before incurring the cost of a high-level transition state search. To this end, we have benchmarked the use of a modern conformational generation algorithm with our reaction prediction methodology, Yet Another Reaction Program (YARP), for reaction prediction tasks. We demonstrate that neglecting conformer contributions leads to qualitatively incorrect activation energy estimations for a broad range of reactions, whereas a simple random forest classifier can be used to reliably down-select low-barrier conformers. We also compare the relative advantage of performing conformational sampling on reactant, product, and putative transition state geometries. The robust performance of this relatively simple machine learning classifier mitigates cost as a factor when implementing conformational sampling into contemporary reaction prediction workflows.

2021 ◽  
Chun’an Du ◽  
Xianya Zhang ◽  
Weiwei Chen ◽  
Peng Xu

The researches on the influence of sodium ion on mechanism of polymer solution viscosity loss were conducted. Scanning electron microscopy was used to analyze the polymer microstructure. Molecular dynamics simulation was employed to reveal the influence of sodium ion on the polymer molecular configuration. The results shown: the polymer viscosity loss was more than 70% when the concentration of sodium ion was above 4000 mg/L. The results of microstructure and molecular conformation analysis indicated that the main reason of viscosity loss was the electrostatic attraction between sodium ion and negatively charged groups of polymer molecule chains, which cause compression of polymer molecular chain. The coil and shrinkage of polymer molecular chain led to the breakage of the spatial network structure of macromolecules.

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