Peter Politzer

Pablo Jaque2
Diana Yepes2
2Pablo Jaque
2Diana Yepes
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It is well-established that many covalently-bonded atoms of Groups IV-VII have directionally-specific regions of positive electrostatic potential (σ-holes) through which they can interact with negative sites. In the case of Group VII, this is called "halogen bonding." We have studied two series of molecules: the F3MX and, for comparison, the H3MX (M = C, Si(More)
Covalently-bonded atoms of Groups IV–VII tend to have anisotropic charge distributions, the electronic densities being less on the extensions of the bonds (σ-holes) than in the intervening regions. These σ-holes often give rise to positive electrostatic potentials through which the atom can interact attractively and highly directionally with negative sites(More)
Invoking the known link between impact sensitivity and compressibility, we have expanded upon an earlier preliminary study of the significance of the available free space per molecule in the unit cell, ΔV. We express ΔV as V(eff) - V(int), where V(eff) corresponds to zero free space, V(eff) = molecular mass/density. V(int) is the intrinsic gas phase(More)
The computed electrostatic potentials on C,H,N,O molecular solids and nitrogen-rich C,H,N,O salts are used in analyzing and comparing intralattice attractive forces and crystal densities in these two categories of compounds. Nitrogen-rich C,H,N,O salts are not an assured path to high densities. To increase the likelihood of high densities, small cations and(More)
A variety of experimental and computational analyses support the concept that a chemical reaction has a transition region, in which the system changes from distorted states of the reactants to distorted states of the products. The boundaries of this region along the intrinsic reaction coordinate ξ, which includes the traditional transition state, are(More)
Earlier work, both experimental and computational, has drawn attention to the transition region in a chemical reaction, which includes the traditional transition state but extends along the intrinsic reaction coordinate ξ from perturbed forms of the reactants to perturbed forms of the products. The boundaries of this region are defined by the reaction force(More)
We begin with a brief overview of the electrostatic potential V(r) as a fundamental determinant of the properties of systems of electrons and nuclei. The minimum of V(r) along the internuclear axis between two bonded atoms is a natural and physically meaningful boundary point, at which the electrostatic forces of the two nuclei upon an element of charge(More)