Browsing by Author "Toro Labbé, Alejandro"
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- ItemA chemical perspective of the 100 years of quantum mechanics(2025) Toro Labbé, AlejandroThis essay presents an examination of the rise and evolution of quantum mechanics, approached from a chemical viewpoint. The emergence of quantum mechanics have led to significant progress and discoveries in chemistry, offering well grounded and rigorous concepts to rationalize the observed behavior of matter. Quantum chemistry’s progress is credited to the application of quantum mechanics in molecular systems, with the objective of characterizing their electronic structures and elucidating their properties and reactivity. The link between the reactivity principles that govern the behavior of matter in classical chemistry and specific global electronic properties identified in quantum chemistry is well recognized. Notably, the electronic chemical potential is highlighted as a crucial property for uncovering the nature of matter and its chemical transformation processes. It plays an essential role in influencing molecular reactivity and is crucial for evaluating reaction mechanisms through its first derivative, known as the reaction electronic flux. In addition, the local baselineelectronic activity within molecular systems is briefly examined, this is a nonreactive electronic activity that arises from the vibrational dynamics intrinsic to molecular systems, it is also characterized via the electronic chemical potential, thus confirming the relevance of the later property in chemistry.
- ItemA computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs(2015) Perez, P.; Yepes, D.; Jaque Olmedo, Pablo César; Chamorro, E.; Domingo, L.; Rojas Guerrero, René; Toro Labbé, Alejandro
- ItemA detailed analysis of the mechanism of a carbocationic triple shift rearrangement(2015) Ortega Ulloa, Daniela Elena; Gutiérrez Oliva, Soledad; Tantillo, Dean J.; Toro Labbé, Alejandro
- ItemA Detailed Look at the Reaction Mechanisms of Substituted Carbenes with Water(2013) Gómez, Sara; Guerra, Doris; López, José G.; Toro Labbé, Alejandro; Restrepo, Albeiro
- ItemA DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs(2017) Villegas, Nery Andrés; Toro Labbé, Alejandro; Becerra, Marcos; Real Henríquez, Misael; Mora, José R.; Rincón, Luis
- ItemA Family of Ir(III) Complexes with High Nonlinear Optical Response and Their Potential Use in Light-Emitting Devices(2015) Loeb Luschow, Bárbara; Gonzalez, Ivan A.; Cortes Arriagada, Diego; Dreyse, Paulina A.; Caramori, Stefano; Ledoux Rak, Isabelle; Andrade, Daniel; Brito, Ivan; Soto Arriaza, Marco; Toro Labbé, Alejandro; Sanhueza Vega, Luis
- ItemA MODEL POTENTIAL FOR THE INTERNAL-ROTATION OF NEIGHBORING RINGS OF BITHIOPHENE AND BIPYRROLE(1995) Padilla Campos, L.; Toro Labbé, Alejandro
- ItemA MODEL POTENTIAL FOR THE INTERNAL-ROTATION OF NITROSYL HYPERFLUORITE - A COMPARATIVE-ANALYSIS OF DIFFERENT THEORETICAL METHODS(1994) Cárdenas-Jirón, Gloria I.; Toro Labbé, Alejandro
- ItemA molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines : a [4+1] cycloaddition reaction(2019) Ríos Gutiérrez, Mar; Domingo, Luis R.; Rojas Guerrero, René; Toro Labbé, Alejandro; Pérez, Patricia
- ItemA molecular model potential study of the HOMO-LUMO gap in a low-dimensional crystal(1999) Letelier, J.R.; Toro Labbé, Alejandro; Chiu, Y.-N.
- ItemA MOLECULAR-DYNAMICS STUDY OF THE THERMODYNAMICS OF LIQUID ETHANE(1989) Lustig, Rolf; Toro Labbé, Alejandro; Steele, William A.
- ItemA new perspective on chemical and physical processes: the reaction force(2007) Toro Labbé, Alejandro; Gutiérrez Oliva, Soledad; Murray, J.S.; Politzer, P.
- ItemA noteworthy feature of bond dissociation/formation reactions(2007) Politzer, Peter; Murray, Jane S.; Lane, Pat; Toro Labbé, Alejandro
- ItemA Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction?(2012) Morell, Christophe; Herrera Pisani, Bárbara Andrea; Gutiérrez Oliva, Soledad; Ceron, Maria-Luisa; Grand, Andre; Toro Labbé, Alejandro
- ItemA SEMIANALYTIC APPROACH TO THERMODYNAMIC PROPERTIES OF ETHANE IN THE LIQUID-PHASE AND IN THE LIQUID GAS PHASE-TRANSITION REGIONS(1991) Benavides, M.P.; Toro Labbé, Alejandro
- ItemA semiquantitative description of electrostatics and polarization substituent effects: Gas-phase acid-base equilibria as test cases(2000) Perez, P.; Toro Labbé, Alejandro; Contreras, R.
- ItemA statistical thermodynamics view of electron density polarisation : application to chemical selectivity(2020) Guegan, F.; Tognetti, V.; Martínez Araya, Jorge Ignacio; Chermette, H.; Merzoud, L.; Toro Labbé, Alejandro; Morell, C.
- ItemA theoretical analysis of the Kohn-Sham and Hartree-Fock orbitals and their use in the determination of electronic properties(2003) Zevallos Dávila, Jenny Janet; Toro Labbé, Alejandro
- ItemA theoretical procedure to determine interaction energies in complex systems: application to the oxygen-iron tetraazaporphyrin interaction(1999) Aguirre, M.J.; Cárdenas-Jirón, G.I.; Toro Labbé, Alejandro; Zagal, J.H.
- ItemA THEORETICAL SPECTROSCOPIC STUDY OF THE (A)OVER-TILDE1AU(S1)[-XOVER-TILDE-ASTERISK-1AG(S0), N-]PI-ASTERISK TRANSITION IN BIACETYL, (CH3CO)2(1994) Senent, M.L.; Moule, D.C.; Smeyers, Y.G.; Toro Labbé, Alejandro; Peqalver, F.J.