@misc{10481/95273,
year = {2016},
month = {10},
url = {https://hdl.handle.net/10481/95273},
abstract = {The hydronium salt (H3O)2[Cu(N7–acv)2(H2O)2(SO4)2]·2H2O (1, acv = acyclovir) has been
synthesized and characterized by single-crystal X-ray diffraction and spectral methods. Solvated
Cu(OH)2 is a by-product of the synthesis. In the all-trans centrosymmetric complex anion, (a) the
Cu(II) atom exhibits an elongated octahedral coordination; (b) the metal-binding pattern of acyclovir
(acv) consists of a Cu–N7(acv) bond plus an (aqua)O–H···O6(acv) interligand interaction; and (c)
trans-apical/distal sites are occupied by monodentate O–sulfate donor anions. Neutral acyclovir
and aqua-proximal ligands occupy the basal positions, stabilizing the metal binding pattern of acv.
Each hydronium(1+) ion builds three H-bonds with O-sulfate, O6(acv), and O–alcohol(acv) from
three neighboring complex anions. No O atoms of solvent water molecules are involved as acceptors.
Theoretical calculations of molecular electrostatic potential surfaces and atomic charges also support
that the O-alcohol of the N9(acv) side chain is a better H-acceptor than the N3 or the O-ether atoms
of acv.},
organization = {Intramural CSIC project 201530E011},
organization = {Research Group FQM-283},
organization = {Project MAT2010-15594 of MICINN-Spain},
publisher = {MDPI},
keywords = {Copper(II)},
keywords = {Mixed-ligand},
keywords = {Hydronium},
title = {Structural and Theoretical Evidence of the Depleted Proton Affinity of the N3-Atom in Acyclovir},
doi = {10.3390/cryst6110139},
author = {Vílchez Rodríguez, Esther and Pérez Toro, María Inmaculada and Bauzá, Antonio and Matilla Hernández, Antonio},
}