Química: La Ciencia Central.

Química: La Ciencia Central.
Diseño y estudio de un sistema para la
obtención de redes de moléculas de
agua
Jesús Valdés Martínez
Instituto de Química, UNAM
In Memoriam: Jesús Valdés Félix
(1921-2012)
Química la Ciencia Central
Química y Sociedad
Comunicar a la sociedad lo que hacemos
Comunicar como pensamos
Año de Elecciones
•Anafabetismo Literario
Analfabetismo Científico
¿Quién es el científico mexicano más
reconocido mundialmente?
Su nombre comienza con M
‘chemistry beyond
the molecule’
‘lego™ chemistry’
(a) intermolecular interactions
(b) applied coordination chemistry
(c) a strategy of controlled organization of
multiple separate components.
‘supramolecular’ the
philosophies and
strategies of grand
assembly
Crystal Engineering
Crystal Engineering: The predicted design and synthesis of novel
synthetic crystalline solids through knowledge of intermolecular
interactions and supramolecular synthons.
Design
Tecton-Synthon
Synthesis
Self-assembly
Function
Properties
Self-Assembly
The spontaneous and reversible association of
molecules or ions to form larger, more complex
supramolecular entities according to the intrinsic
information contained in the molecules themselves.
Biological Systems:
Proteins Single Molecule Self-Assembly 598
The Tobacco Mosaic Virus
DNA
Coordination Compounds:
Supramolecular Cube ; Molecular Squares and Boxes;
Metal Arrays
Closed Complexes by Hydrogen Bonding :
Tennis Balls and Softballs: Heterodimeric Capsules;
Giant Self-Assembling Capsules ; Rosettes
Catenanes and Rotaxanes
Helicates and Helical Assemblies
Molecular Knots
Water is a very important compound
with unique properties
Its unique properties are related to the labile
hydrogen-bonded networks it forms
Present in 8% of molecular crystals
•Small size
•Excellent hydrogen bonding ability.
Important role the solid state chemistry of API
Many drug molecules are large and flexible; and
contain hydrogen bond donor and acceptor
groups.
It is not possible at this time to design water networks.
Some groups have designed organic and metal
containing solid state systems, that act as hosts for
water molecule networks.
Infantes and Motherwell studied the water networks
formed in organic molecular crystals using the CSD and
developed a nomenclature
Many interesting structures have being found by the
serendipitous discovery of arguably new structures.
Crystal structures are a unique way to study
water networks under a variety of different
chemical environments
Davey and co-workers identified eight coordination environments of water
based on the number of donors and acceptors that surround water
molecules in coordination environments of water based on the number of
donors and acceptors that surround water molecules in crystals
Davey, R. J.; et al, R. Cryst. Growth Des. 2003, 3, 663–673
“Very similar topologies were obtained by Sarkhel andDesiraju in a study of
protein-ligand complexes, indicating that the fundamental principles of
water inclusion in crystals may not be greatly different in small molecule
and macromolecule crystal structures”
Sarkhel, S.; Desiraju, G. R. Proteins 2004, 54, 247–259.
O
O
HO
OH
HO
OH
O
O
CrystEngComm, 2008. 10 (1) 86-94
Terpy-PTCA-1
Water Network
Terpy-PTCA-2
Cu-dien-PTCA
Water Networks
Cu-pmdien-ptca
7H2O , 6H2O, 5H2O
7H2O
6H2O
5H2O
O
O
HO
OH
HO
OH
O
O
Crystals may be used to study water
network processes