| Autor: |
LUCHIAN, RALUCA, DOMOKOS, RÉKA-ANITA, CHIŞ, COSMINA, VASILESCU, MIHAI, VINŢELER, EMIL, CHIŞ, VASILE |
| Předmět: |
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| Zdroj: |
Studia Universitatis Babes-Bolyai, Physica; Dec2014, Vol. 59 Issue 2, p85-98, 14p |
| Abstrakt: |
The conformational and free energy landscape of levetiracetam (LEV) have been explored by DFT calculations, in gas-phase as well as in water, both for its monomeric and dimeric structures. The energetic order, relative free energies and Boltzmann populations have been calculated at B3LYP/6-31G+(2d,2p) level of theory. Six monomers and nine dimers of the three most stable conformers in water were considered. The identified monomers and dimers were then used to compute the population-averaged NMR spectra using Boltzmann statistics. Besides the two monomeric and dimeric structural models, two different procedures have been used for obtaining the calculated chemical shifts: the classical referencing method to TMS and the scaling procedure. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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