Monica C. Concha
University of New Orleans
64 Papers
437 Citations
Monica C. Concha is an academic researcher from University of New Orleans. The author has contributed to research in topics: Ab initio & Chemistry. The author has an hindex of 32, co-authored 64 publications. Previous affiliations of Monica C. Concha include Academy of Sciences of the Czech Republic.
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Papers
An overview of halogen bonding
TL;DR: An explanation for its occurrence in terms of a region of positive electrostatic potential present on the outermost portions of some covalently-bonded halogen atoms is presented.
1.3K
An electrostatic interaction correction for improved crystal density prediction
Peter Politzer,Peter Politzer,Jorge Martínez,Jane S. Murray,Jane S. Murray,Monica C. Concha,Alejandro Toro-Labbé +6 more
TL;DR: In this article, it was shown that the densities of C,H,N,O molecular crystals are, in many instances, given quite well by the formula M/Vm, in which M is the molecular mass and Vm is the volume.
438
Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine
Kevin E. Riley,Jane S. Murray,Jindřich Fanfrlík,Jan Rezac,Ricardo J. Solá,Monica C. Concha,Felix M. Ramos,Peter Politzer +7 more
TL;DR: It is seen that the substitution of fluorines in systems containing smaller halogens results in electrostatic potentials resembling those of systems with larger halogens, with correspondingly stronger interaction energies, and it is shown that aromatic fluorine substitutions affect the optimal geometries of the halogen-bonded complexes.
391
σ-hole bonding between like atoms; a fallacy of atomic charges
TL;DR: Covalently bonded atoms, at least in Groups V–VII, may have regions of both positive and negative electrostatic potentials on their surfaces, which make it possible for such an atom in one molecule to interact electrostatically with its counterpart in a second, identical molecule, forming a highly directional noncovalent bond.
383
Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone
TL;DR: Examination of the electrostatic potentials of the substituted bromobenzene and bromopyrimidine monomers indicates that the addition of substituents has a large influence upon the most positive electro static potential on the surface of the interacting bromine and thus modulates these halogen bonding interactions.
313