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| Titel: |
DFT calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine |
| Auteur: |
Shariatinia, Zahra Erben, Mauricio F. Della Védova, Carlos O. |
| Verschenen in: |
Main group chemistry |
| Paginering: | Jaargang 11 (2012) nr. 4 pagina's 275-284 |
| Jaar: |
2012-12-17 |
| Inhoud: |
The hydrogen bonding interactions between adrenaline (Drug) and 3-(trimethoxysilyl)-1-propanamine (TMSA) have been calculated using Gaussian 98 software. Ten possible forms (1–10) for the hydrogen bonding interactions were computed at HF and B3LYP levels of theory with 6-31 G(d) and 6-31 + G(d,p) standard basis sets. The binding energies, ΔE(binding), were obtained from the equation ΔE(binding) = E(complex) − [E(Drug) + E(TMSA)] + BSSE. The most stable forms (complexes 4 and 5) interact through O–H … N hydrogen bond, with calculated binding energies at B3LYP/6-31G* level equal to −10.93 and −12.84 kcal mol−1, respectively. Other compounds containing N–H … N (1), N–H … O (2, 3, 6, 9) and O–H … O (7, 8 and 10) hydrogen bonds show lower ΔE(binding) values. The nuclear quadrupole coupling constants (NQCCs or χs) were calculated for 17O, 14N and 2H nuclei about 10.0, 4.0–5.0 MHz and 180.0–360.0 kHz, respectively, that are in agreement with the experimental data. |
| Uitgever: |
IOS Press |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 5 van 9 gevonden artikelen
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