scholarly journals Conformational States of the Spiropyran Molecule

2015 ◽  
Vol 2015 ◽  
pp. 1-7 ◽  
Author(s):  
Olha Kovalenko ◽  
Petro Kondratenko ◽  
Yuriy Lopatkin
Keyword(s):  
Ground State ◽  
Potential Surface ◽  
Conformational States ◽  
Ring Form ◽  
Open Ring ◽  
Spiropyran Molecule

The form of the potential surface of the ground state was investigated on the basis of indoline spiropyran. As a result of this work the rotamers of an open-ring form of the spiropyran molecule were discovered, and the existence of the most probable rotamers was justified. The 3D potential surface of the ground state of the spiropyran molecule was built. The route of the isomerization of the molecule was discovered and values of barriers for this reaction were found. The part of the isomerization route that is responsible for changing the hybridization of spiroatom from sp3to sp2was found.

Vibronische Kopplung und dynamisch verzerrte Strukturen in Hexahalogenotelluraten(IV): Ergebnisse aus Tieftemperatur-Röntgenbeugungsuntersuchungen (300—160 K) und aus FTIR-spektroskopischen Experimenten (300—5 K) [1] / Vibronic Coupling and Dynamically Distorted Structures in Hexahalogenotellurates(IV): Low Temperatur X-Ray Diffraction (300—160 K) and FTIR-Spectroscopic (300—5 K) Results [1]

1987 ◽  
Vol 42 (10) ◽  
pp. 1273-1281 ◽  
Author(s):  
Walter Abriel ◽  
Ernst-Jürgen Zehnder
Keyword(s):  
Ground State ◽  
Low Temperatures ◽  
Potential Surface ◽  
Energy Gap ◽  
Vibronic Coupling ◽  
High Symmetry ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Excited State ◽  
Theoretical Considerations

AbstractFrom theoretical considerations a dynamically distorted octahedron as a result of vibronic coupling between the ground state and the first excited state should exist for 14 electron AX6E systems like TeX62- . A high symmetry crystal field yielding at least a center of symmetry for the Te position stabilizes this fluctuating structure, otherwise statical distortion will be observed. From X-ray diffraction experiments on antifluorite type compounds A2TeX6 (A = Rb. Cs: X = Cl, Br) the averaged structure (m3̅m symmetry) of the anions was found even at very low temperatures. The thermal parameters are not significantly different from those of similar SnX62 compounds. Distortions therefore are very small and are evident from FTIR spectroscopic meas­urements only. Here very broad T1u-deformation vibration bands are observed down to tempera­tures <10 K without splitting: Astatically distorted species could not be frozen out. In contrast to XeF6 for TeX62- the energy gap between the threefold, fourfold or sixfold minima of the potential surface (according to the symmetry of one component of the T1u-vibration) is very small and shifted to temperatures lower than reached with the devices used for these experiments.

QUASICLASSICAL TRAJECTORY STUDY OF PRODUCT POLARIZATIONS IN THE H(2S) + NH → N(4S) + H2 REACTION

2012 ◽  
Vol 11 (06) ◽  
pp. 1297-1310 ◽  
Author(s):  
LIN LI ◽  
SHUNLE DONG
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Differential Cross ◽  
Ground State ◽  
Calculation Method ◽  
Collision Energy ◽  
Potential Surface ◽  
Angular Distributions ◽  
Title Reaction ◽  
Energy Dependent

Based on the DMBE potential surface of the 4 A ″ ground-state, the product rotational polarizations in the title reaction are studied by using quasiclassical trajectory (QCT) calculation method. Three angular distributions of P(θr), P(Φr), P(θr, Φr) and the four polarization-dependent differential cross sections (PDDCSs) were calculated for the collision energy range of 1–20 kcal/mol. The results revealed that the product is backward-scattering and the product rotational angular momentum j′ is aligned and oriented. With the increment of collision energy, the degree of the product alignment and orientation is enhanced, showing the collision energy-dependent behaviors of the product polarizations.

The ground-state singlet potential surface for C2H4

1982 ◽  
Vol 85 (2) ◽  
pp. 145-149 ◽  
Author(s):  
Krishnan Raghavachari ◽  
Michael J. Frisch ◽  
John A. Pople ◽  
Paul von R. Schleyer
Keyword(s):  
Ground State ◽  
Potential Surface

New experimental insight into the ground state potential surface of triatomic hydrogen

1994 ◽  
Vol 72 (16) ◽  
pp. 2550-2553 ◽  
Author(s):  
R. Bruckmeier ◽  
Ch. Wunderlich ◽  
H. Figger
Keyword(s):  
Ground State ◽  
Potential Surface ◽  
State Potential ◽  
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