INVESTIGADORES
DELLA VEDOVA Carlos Omar
artículos
Título:
DFT Calculations on the hydrogen bonding interactions between adrenaline and trimethoxysilylpropylamine
Autor/es:
ZAHRA SHARIATINIA; MAURICIO F. ERBEN ; CARLOS O. DELLA VÉDOVA
Revista:
MAIN GROUP CHEMISTRY
Editorial:
TAYLOR & FRANCIS LTD
Referencias:
Lugar: Londres; Año: 2012
ISSN:
1024-1221
Resumen:
The hydrogen bonding interactions between adrenaline (Drug) and3-(trimethoxysilyl)-1-propanamine (TMSA) have been elucidated by using B3LYPlevels of theory with 6-31G(d) and 6-31+G(d,p) standard basis sets. Ten possible forms(1-10) for the hydrogen bonding interactions were computed and the DE(binding), wereobtained from the equation DE(binding) = E(complex) ? [E(Drug) + E(TMSA)] + BSSE. The moststable forms (complexes 4 and 5) interact through O-H?N hydrogen bond, withcalculated binding energies of -10.34 and -10.11 kcal mol-1, respectively(B3LYP/6-31+G**). Other compounds containing N-H?N (1), N-H?O (2, 3, 6, 9) andO-H?O (7, 8 and 10) hydrogen bonds show lower DE(binding) values. The nuclearquadrupole coupling constants (NQCCs or cs) were calculated for 17O, 14N and 2Hnuclei about 10.0, 4.0-5.0 MHz and 180.0-360.0 kHz, respectively, that are in agreementwith the experimental data.
