Search results for: Jesús Hernández-Trujillo

Items from 1 to 20 out of 24 results

article

A fast approximate extension of the interacting quantum atoms energy decomposition to excited states

Jesús Jara‐Cortés, Chérif F. Matta, Jesús Hernández‐Trujillo

Journal of Computational Chemistry > 43 > 16 > 1068 - 1078

An approach is developed for the fast calculation of the interacting quantum atoms energy decomposition (IQA) from the information contained in the first order reduced density matrix only. The proposed methodology utilizes an approximate exchange‐correlation density from Density Matrix Functional Theory without the need to evaluate the correlation‐exchange contribution directly. Instead, weight factors...

article

Non‐Covalent Interactions in the Biphenyl Crystal: Is the Planar Conformer a Transition State?

Bruno Landeros‐Rivera, Vojtech Jancik, Rafael Moreno‐Esparza, Diego Martínez Otero, more

Chemistry – A European Journal > 27 > 46 > 11912 - 11918

A combined experimental and theoretical study of the biphenyl (BP) crystal is presented. The X‐ray diffraction data collected at 100 K were subjected to Hirshfeld atom and multipole refinements of the electron density, ρ(r). A theoretical exploration of the potential energy surface (PES) of the crystal was also carried out. This investigation challenges the common assumption that the planar structure...

article

Exotic Bonding Regimes Uncovered in Excited States

José Luis Casals‐Sainz, Jesús Jara‐Cortés, Jesús Hernández‐Trujillo, José Manuel Guevara‐Vela, more

Chemistry – A European Journal > 25 > 52 > 12169 - 12179

Real‐space tools were employed to show that the chemical bonding scenario used routinely to understand ground states lacks the necessary flexibility in excited states. It is shown that, even for two‐center, two‐electron bonds, the real‐space bond orders have exotic values that have never been reported. The nature of these situations was uncovered by using electron‐counting techniques that provide...

article

Latin American contributions to quantum chemical topology

Marco A. García‐Revilla, Fernando Cortés‐Guzmán, Tomás Rocha‐Rinza, Jesús Hernández‐Trujillo

International Journal of Quantum Chemistry > 119 > 2 > n/a - n/a

We survey the contributions from Latin American theoretical chemists to the field of quantum chemical topology (QCT) over nearly the last 30 years with emphasis on the developments and applications of the quantum theory of atoms in molecules (QTAIM). Applications of QCT in the fields of excited states, electron delocalization, chemical bond, aromaticity, conformational analysis, spectroscopic properties,...

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Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method

Jesús Jara‐Cortés, Jesús Hernández‐Trujillo

Journal of Computational Chemistry > 39 > 18 > 1103 - 1111

A number of aromatic, antiaromatic, and nonaromatic organic molecules was analyzed in terms of the contributions to the electronic energy defined in the quantum theory of atoms in molecules and the interacting quantum atoms method. Regularities were found in the exchange and electrostatic interatomic energies showing trends that are closely related to those of the delocalization indices defined in...

article

Charge transfer and electron localization as the origin of the anomeric effect in the O─C─O segment of dimethoxymethane and spiroketals

Martha E. Buschbeck‐Alvarado, Gabriel Hernández‐Fernández, Jesús Hernández‐Trujillo, Fernando Cortés‐Guzmán, more

Journal of Physical Organic Chemistry > 31 > 4 > n/a - n/a

Every day, more evidence accumulates, leading to the conclusion that the stereoelectronic model through the n_O → σ*_C─O interaction is of minor relevance or even inoperative to explain conformational preference in the specific O─C─O segment. In the present study, dimethoxymethane (DMM) and some model spiroketals were chosen to develop a reliable and easy to apply methodology that is simple to interpret...

article

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective

Jesús Jara‐Cortés, José Manuel Guevara‐Vela, Ángel Martín Pendás, Jesús Hernández‐Trujillo

Journal of Computational Chemistry > 38 > 13 > 957 - 970

This work provides a novel interpretation of elementary processes of photophysical relevance from the standpoint of the electron density using simple model reactions. These include excited states of H₂ taken as a prototype for a covalent bond, excimer formation of He₂ to analyze non‐covalent interactions, charge transfer by an avoided crossing of electronic states in LiF and conical interesections...

article

Electron density analysis of bent aromatic molecules: intramolecular interactions in small paracyclophanes

Jesús Hernández-Trujillo

Theoretical Chemistry Accounts > 2016 > 135 > 8 > 1-9

The electron distribution of molecules with distorted aromatic rings was analyzed using theoretical methods. The molecular geometries of Dewar benzene, the series of [n]paracyclophanes (n = 2, $$\ldots$$ … , 6), and [1.1] and [2.2]paracyclophane were optimized at the QCISD/6-31++G(d,p) approximation. The partition of three-dimensional space provided by the quantum theory of atoms in molecules...

article

Electron density analysis of aromatic complexes in excited electronic states: The benzene and naphthalene excimers

Jesús Jara-Cortés, Tomás Rocha-Rinza, Jesús Hernández-Trujillo

Computational and Theoretical Chemistry > 2015 > 1053 > Complete > 220-228

This paper presents an energetic and electron density analysis of intermolecular complexes in excited states. The electron distributions of the benzene and the naphthalene dimers, (C6H6)2 and (C10H8)2, are studied at selected intermolecular configurations in the ground and first singlet excited states. The electrostatic contribution to the interaction energy of the benzene and the naphthalene excimers...

article

Hydrogen‐Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

José Manuel Guevara‐Vela, Rodrigo Chávez‐Calvillo, Marco García‐Revilla, Jesús Hernández‐Trujillo, more

Chemistry – A European Journal > 19 > 42 > 14304 - 14315

The cooperative effects of hydrogen bonding in small water clusters (H₂O)_n (n=3–6) have been studied by using the partition of the electronic energy in accordance with the interacting quantum atoms (IQA) approach. The IQA energy splitting is complemented by a topological analysis of the electron density (ρ(r)) compliant with the quantum theory of atoms‐in‐molecules (QTAIM) and the calculation of electrostatic...

article

Quantum Molecular Dynamics of the Topological Properties of the Electron Density: Charge Transfer in H ₃ ⁺ and LiF

Rodrigo Chávez-Calvillo, Jesús Hernández-Trujillo

The Journal of Physical Chemistry A > 2011 > 115 > 45 > 13036 - 13044

article

Interpretation of vicinal proton–proton coupling constants of heteroaromatic molecules in terms of topological electron density descriptors

Ernesto Sánchez‐Mendoza, Jesús Hernández‐Trujillo

Magnetic Resonance in Chemistry > 48 > 11 > 866 - 872

The indirect vicinal proton–proton coupling constants for pyrrole, furan, thiophene and 15 related heteroaromatic compounds were calculated using the Khon–Sham approximation. An analysis of the four Ramsey contributions to the coupling constants was carried out showing that the Fermi contact term is always positive and dominant, although the remaining contributions have a nonnegligible net negative...

article

Electron density analysis of tautomeric mechanisms of adenine, thymine and guanine and the pairs of thymine with adenine or guanine

Luis Mejía-Mazariegos, Jesús Hernández-Trujillo

Chemical Physics Letters > 2009 > 482 > 1-3 > 24-29

The prototropism in canonic adenine (A), thymine (T) and guanine (G), isolated or monohydrated, to yield the non-canonical tautomers A ^∗ , T ^∗ or G ^∗ was analyzed using theoretical methods along the potential energy surface. The A–T⇌A∗–T∗ and G∗–T⇌G–T∗ equilibria were also studied. Whereas formation of A∗–T∗ is an unfavorable process without transition state, formation of G–T...

article

Experimental and Theoretical Analysis of Vicinal and Long-Range Proton−Proton Coupling Constants for Anthracene Derivatives

Ernesto Sánchez-Mendoza, Jesús Hernández-Trujillo, Federico del Río-Portilla

The Journal of Physical Chemistry A > 2007 > 111 > 33 > 8264 - 8270

article

Molecular Characterization of p -Alkyl Phenol− n -Heptane Interactions and Their Implication as Asphaltene Dispersants

Jesús Hernández-Trujillo, José Manuel Martínez-Magadán, Isidoro García-Cruz

Energy & Fuels > 2007 > 21 > 2 > 1127 - 1132

article

Hydrogen–hydrogen bonding in biphenyl revisited

Jesús Hernández-Trujillo, Chérif F. Matta

Structural Chemistry > 2007 > 18 > 6 > 849-857

The evidence for the stabilizing nature of the H–H bonding in planar biphenyl is succinctly reviewed. The stabilizing nature of the H–H bonding is revealed through a comparison of the atomic energy of every atom in planar biphenyl with the same atom in the twisted equilibrium structure. It is shown that the barrier to rotation via the planar transition state is the net resultant of a stabilisation...

article

The nature of benzene–cation interactions from the topology of the electron distribution

Tomás Rocha-Rinza, Jesús Hernández-Trujillo

Chemical Physics Letters > 2006 > 422 > 1-3 > 36-40

A theoretical analysis of complex formation of benzene with alkaline and alkaline-earth cations is presented. Two types of molecular structures are found from the topology of the electron density, ρ(r). Charge redistribution upon complex formation is accounted for by the properties of ρ(r) and the quantum topological atoms, revealing the differences between alkaline and alkaline-earth complexes. The...

article

Application of molecular simulation to calculate miscibility of a model asphaltene molecule

Luis Vicente, César Soto, Horacio Pacheco-Sánchez, Jesús Hernández-Trujillo, more

Fluid Phase Equilibria > 2006 > 239 > 1 > 100-106

The miscibility properties of a model asphaltene molecule with different solvents are studied by means of molecular simulation techniques. The pairwise interaction parameters ɛij and spatial coordination numbers Zij, computed for the interaction between an average model asphaltene molecule (Groenzin–Mullins) with toluene by means of a Monte Carlo approach, allow to calculate mixing energies and Flory–Huggins...

article

Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization.

Chérif F. Matta, Jesús Hernández-Trujillo

The Journal of Physical Chemistry A > 2005 > 109 > 47 > 10798 - 10798

article

Topological analysis of the electron density and of the electron localization function of pyrene and its radicals

Jesús Hernández-Trujillo, Isidoro García-Cruz, José Manuel Martínez-Magadán

Chemical Physics > 2005 > 308 > 1-2 > 181-192

The topological properties of the charge distribution of pyrene and the three derived monoradicals in their ground state and of didehydrogenated pyrenes in the lowest singlet and triplet electronic states are discussed in detail by means of the quantum theory of atoms in molecules (TAIM) and by the electron localization function (ELF). The non-equivalence of the fused aromatic rings of pyrene prevents...

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Search results for: Jesús Hernández-Trujillo

A fast approximate extension of the interacting quantum atoms energy decomposition to excited states

Non‐Covalent Interactions in the Biphenyl Crystal: Is the Planar Conformer a Transition State?

Exotic Bonding Regimes Uncovered in Excited States

Latin American contributions to quantum chemical topology

Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method

Charge transfer and electron localization as the origin of the anomeric effect in the O─C─O segment of dimethoxymethane and spiroketals

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective

Electron density analysis of bent aromatic molecules: intramolecular interactions in small paracyclophanes

Electron density analysis of aromatic complexes in excited electronic states: The benzene and naphthalene excimers

Hydrogen‐Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

Quantum Molecular Dynamics of the Topological Properties of the Electron Density: Charge Transfer in H ₃ ⁺ and LiF

Interpretation of vicinal proton–proton coupling constants of heteroaromatic molecules in terms of topological electron density descriptors

Electron density analysis of tautomeric mechanisms of adenine, thymine and guanine and the pairs of thymine with adenine or guanine

Experimental and Theoretical Analysis of Vicinal and Long-Range Proton−Proton Coupling Constants for Anthracene Derivatives

Molecular Characterization of p -Alkyl Phenol− n -Heptane Interactions and Their Implication as Asphaltene Dispersants

Hydrogen–hydrogen bonding in biphenyl revisited

The nature of benzene–cation interactions from the topology of the electron distribution

Application of molecular simulation to calculate miscibility of a model asphaltene molecule

Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization.

Topological analysis of the electron density and of the electron localization function of pyrene and its radicals

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