Relative basicities of the oxygen sites in [V10O28]6-. An analysis of the ab initio determined distributions of the electrostatic potential and of the Laplacian of charge density

1992 ◽  
Vol 114 (4) ◽  
pp. 1136-1146 ◽  
Author(s):  
Jean Yves Kempf ◽  
Marie Madeleine Rohmer ◽  
Josep Maria Poblet ◽  
Carles Bo ◽  
Marc Benard
Keyword(s):  
Charge Density ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Laplacian Of Charge Density

Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study

Pteridines ◽  
1998 ◽  
Vol 9 (2) ◽  
pp. 85-90 ◽  
Author(s):  
Gilbert Reibnegger ◽  
Renate Horejsi ◽  
Karl Oettl ◽  
Walter Mlekusch
Keyword(s):  
Charge Density ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Characteristics ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Hartree Fock

SummaryAb initio quantum chemical computations at the Hartree-Fock 6-31g** level of theory were performed on pterin, 7,8-dihydropterin and 5,6,7,8 -tetrahydropterin. The resulting electronic charge density functions and the electrostatic potential functions of the molecules are visualized by graphical software. The results demonstrate the profound changes in electronic properties among these structurally closely related compounds. Our contribution may serve as a basis for deeper insight into the molecular characteristics, also of other chemically or biologically important pterin derivatives of different oxidation state.

Ab initio charge density analysis of (B6C)2– and B4C3 species — How to describe the bonding pattern?

2006 ◽  
Vol 84 (5) ◽  
pp. 771-781 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Gholam Hossein Shafiee ◽  
Abdolreza Sadjadi ◽  
Shant Shahbazian
Keyword(s):  
Quantum Theory ◽  
Carbon Atom ◽  
Charge Density ◽  
Ab Initio ◽  
Atoms In Molecules ◽  
Central Carbon Atom ◽  
B3lyp Method ◽  
Central Carbon ◽  
Density Analysis ◽  
Concrete Ring

In this study, a detailed topological charge density analysis based on the quantum theory of atoms in molecules (QTAIM) developed by Bader and co-workers, has been accomplished (using the B3LYP method) on the CB62– anion and three planar isomers of the C3B4 species, which had been first proposed by Exner and Schleyer as examples of molecules containing hexacoordinate carbon atoms. The analysis uncovers the strong (covalent) interactions of boron atoms as well as the "nondirectional" interaction of central carbon atom with those peripheral atoms. On the other hand, instabilities have been found in the topological networks of (B6C)2– and B4C3(para) species. A detailed investigation of these instabilities demonstrates that the topology of charge density has a floppy nature near the equilibrium geometries of the species under study. Thus, these species seems to be best described as complexes of a relatively concrete ring containing boron or carbon atoms and a central carbon atom that is confined in the plane of the molecule, but with nondirectional interactions with the surrounding atoms.Key words: hypervalency, hexacoordinate carbon, quantum theory of atoms in molecules, charge density analysis, ab initio methods.

Molecular Electrostatic Potentials in the Design of Dendrimers for the Delivery of Glitazones

2006 ◽  
Vol 6 (9) ◽  
pp. 3277-3282 ◽  
Author(s):  
Prasad V. Bharatam ◽  
Sandeep Sundriyal
Keyword(s):  
Type 2 Diabetes ◽  
Drug Delivery ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potentials ◽  
Mo Calculations ◽  
Binding Strength ◽  
Insulin Sensitizers

Glitazones are PPARγ agonistic insulin sensitizers used clinically for the treatment of type-2 diabetes. The delivery of these compounds with the help of dendrimers is possible. Ab initio MO calculations and MESP analysis indicate that the dendrimers with complementary electrostatic potential to glitazones can be designed. The estimated binding strength between one arm of dendrimer and thiazolidinedione is about 15–20 kcal/mol. This binding strength originates from three hydrogen bonds between the dendrimer and each molecule of glitazone. This binding strength is quite suitable for drug encapsulation on the dendrimer based nanoparticles and can be employed for drug delivery.

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