Conformational space of 4,4′-methoxypropylstilbene molecule
| Autor: | M. S. Kasymova, L. K. Abulyaissova, S. O. Kenzhetaeva |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
chemistry.chemical_classification
Double bond Substituent General Chemistry 010402 general chemistry 010403 inorganic & nuclear chemistry 01 natural sciences Molecular physics Transition state Planarity testing 0104 chemical sciences chemistry.chemical_compound chemistry Computational chemistry Saddle point Physics::Atomic and Molecular Clusters Molecule Density functional theory Physics::Chemical Physics Ground state |
| Zdroj: | Russian Journal of General Chemistry. 87:1125-1131 |
| ISSN: | 1608-3350 1070-3632 |
| DOI: | 10.1134/s1070363217060044 |
| Popis: | Quantum-chemical simulation of the ground state [the density function B3LYP/6-31G, B3LYP/6-31G(d), and B3LYP/6-31+G(d,p) and the perturbation theory MP2/6-31G(d) methods] and the transition states [the B3LYP/6-31G(d) method] of 4,4′-methoxypropylstilbene molecule has been performed. Using the Ellinger MM2 force field method, the potentials of internal rotation have been obtained for each rotational degree of freedom of the molecule. The B3LYP simulation has revealed the planarity of the conjugated system and the orthogonal position of the alkyl substituent, whereas the benzene rings have deviated by about 20° with respect to the double bond plane according to the MP2 data. Three transition states of the molecule corresponding to the saddle points of the first and the second orders have been revealed. The stationary points have been identified by means of vibrational analysis. |
| Databáze: | OpenAIRE |
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