CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
DFT Calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
Autor/es:
SHARIATINIA, ZAHRA; ERBEN, MAURICIO FEDERICO; DELLA VÉDOVA, CARLOS OMAR
Revista:
MAIN GROUP CHEMISTRY
Editorial:
TAYLOR & FRANCIS LTD
Referencias:
Lugar: Londres; Año: 2012 vol. 11 p. 275 - 275
ISSN:
1024-1221
Resumen:
The hydrogen bonding interactions between adrenaline (Drug) and -(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, E(binding), were obtained from the equation E(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 showlowerE(binding) values. The nuclear quadrupole coupling constants (NQCCs or χs) were calculated for 17O, 14N and 2H nuclei about 10.0, 4.0–5.0MHz and 180.0–360.0 kHz, respectively, that are in agreement with the experimental data.