CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
DFT Calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
SHARIATINIA, ZAHRA; ERBEN, MAURICIO FEDERICO; DELLA VÉDOVA, CARLOS OMAR
MAIN GROUP CHEMISTRY
TAYLOR & FRANCIS LTD
Lugar: Londres; Año: 2012 vol. 11 p. 275 - 275
The hydrogen bonding interactions between adrenaline (Drug) and -(trimethoxysilyl)-1-propanamine (TMSA) have been calculated using Gaussian 98 software. Ten possible forms (110) 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 OH . . . N hydrogen bond, with calculated binding energies at B3LYP/6-31G* level equal to 10.93 and12.84 kcal mol1, respectively. Other compounds containing NH···N (1), NH···O (2, 3, 6, 9) and OH . . . 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, 4.05.0MHz and 180.0360.0 kHz, respectively, that are in agreement with the experimental data.