Conformational Transformations in Aromatic Nitroso Oxides

2016 ◽  
Vol 120 (28) ◽  
pp. 5693-5705 ◽  
Author(s):  
Alfia R. Yusupova ◽  
Rustam L. Safiullin ◽  
Sergey L. Khursan
Keyword(s):  
Conformational Transformations ◽  
Nitroso Oxides

Interplay of Conformational and Chemical Transformations of Ortho-Substituted Aromatic Nitroso Oxides: Experimental and Theoretical Study

2017 ◽  
Vol 82 (15) ◽  
pp. 7750-7763 ◽  
Author(s):  
Ekaterina M. Chainikova ◽  
Alfia R. Yusupova ◽  
Sergey L. Khursan ◽  
Aigul N. Teregulova ◽  
Alexander N. Lobov ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Chemical Transformations ◽  
Nitroso Oxides

Conformational Transformations of ε-Caprolactam as an Advantage in the Production of Molecular Complexes Used in Adhesive Technology

2018 ◽  
Vol 11 (2) ◽  
pp. 117-121 ◽  
Author(s):  
A. F. Puchkov ◽  
N. A. Tret’yakova ◽  
E. A. Mamin ◽  
M. P. Spiridonova
Keyword(s):  
Molecular Complexes ◽  
Conformational Transformations

scholarly journals Conformational Transformations of Sulfur-Containing Rings: 2-Methyltetrahydrothiophene Gas-Phase Structures

ChemPhysChem ◽  
2015 ◽  
Vol 16 (2) ◽  
pp. 265-265
Author(s):  
Vinh Van ◽  
Christina Dindic ◽  
Ha Vinh Lam Nguyen ◽  
Wolfgang Stahl
Keyword(s):  
Gas Phase ◽  
Phase Structures ◽  
Conformational Transformations ◽  
Sulfur Containing

Conformational transformations of the γ-isomer of hexachlorocyclohexane during prolonged storage

2018 ◽  
pp. 75-81
Author(s):  
L.V. Kaabak ◽  
A.V. Koshelev ◽  
V.A. Belikov ◽  
Yu.A. Eleev ◽  
O.G. Strukov ◽  
...  
Keyword(s):  
Prolonged Storage ◽  
Conformational Transformations

scholarly journals A Hidden Side of the Conformational Mobility of the Quercetin Molecule Caused by the Rotations of the O3H, O5H and O7H Hydroxyl Groups: In Silico Scrupulous Study

Symmetry ◽  
2020 ◽  
Vol 12 (2) ◽  
pp. 230 ◽  
Author(s):  
Ol’ha O. Brovarets’ ◽  
Dmytro M. Hovorun
Keyword(s):  
Energy Barrier ◽  
Conformational Dynamics ◽  
Point Symmetry ◽  
Quantum Mechanical ◽  
Hydroxyl Groups ◽  
Free Energy Barrier ◽  
Quantum Mechanical Theory ◽  
Conformational Transformations ◽  
Orthogonal Orientation ◽  
Conformational Rearrangements

In this study at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of quantum-mechanical theory it was explored conformational variety of the isolated quercetin molecule due to the mirror-symmetrical hindered turnings of the O3H, O5H and O7H hydroxyl groups, belonging to the A and C rings, around the exocyclic C–O bonds. These dipole active conformational transformations proceed through the 72 transition states (TSs; C1 point symmetry) with non-orthogonal orientation of the hydroxyl groups relatively the plane of the A or C rings of the molecule (HO7C7C8/HO7C7C6 = ±(89.9–93.3), HO5C5C10 = ±(108.9–114.4) and HO3C3C4 = ±(113.6–118.8 degrees) (here and below signs ‘±’ corresponds to the enantiomers)) with Gibbs free energy barrier of activation ΔΔGTS in the range 3.51–16.17 kcal·mol−1 under the standard conditions (T = 298.1 K and pressure 1 atm): ΔΔGTSO7H (3.51–4.27) < ΔΔGTSO3H (9.04–11.26) < ΔΔGTSO5H (12.34–16.17 kcal mol−1). Conformational dynamics of the O3H and O5H groups is partially controlled by the intramolecular specific interactions O3H…O4, C2′/C6′H…O3, O3H…C2′/C6′, O5H…O4 and O4…O5, which are flexible and cooperative. Dipole-active interconversions of the enantiomers of the non-planar conformers of the quercetin molecule (C1 point symmetry) is realized via the 24 TSs with C1 point symmetry (HO3C3C2C1 = ±(11.0–19.1), HC2′/C6′C1′C2 = ±(0.6–2.9) and C3C2C1′C2′/C3C2C1′C6′ = ±(1.7–9.1) degree; ΔΔGTS = 1.65–5.59 kcal·mol−1), which are stabilized by the participation of the intramolecular C2′/C6′H…O1 and O3H…HC2′/C6′ H-bonds. Investigated conformational rearrangements are rather quick processes, since the time, which is necessary to acquire thermal equilibrium does not exceed 6.5 ns.

Electron-conformational transformations govern the temperature dependence of the cardiac ryanodine receptor gating

JETP Letters ◽  
2015 ◽  
Vol 102 (1) ◽  
pp. 62-68 ◽  
Author(s):  
A. S. Moskvin ◽  
B. I. Iaparov ◽  
A. M. Ryvkin ◽  
O. E. Solovyova ◽  
V. S. Markhasin
Keyword(s):  
Temperature Dependence ◽  
Ryanodine Receptor ◽  
Conformational Transformations ◽  
Cardiac Ryanodine Receptor
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