Results 211 to 220 of about 23,049 (233)

A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions

Structural Chemistry, 2020
Out of several pericyclic reactions, Diels-Alder (DA) reaction is one of the most widely used synthetic processes. In the present work, several models and methodologies have been used to determine and to analyze the plausible mechanism of some representative DA cycloaddition reactions.
Alejandro Morales-Bayuelo, Jesús Sánchez-Márquez, Gourhari Jana, Pratim Kumar Chattaraj   +3 more
openaire   +1 more source

Structure–activity relations of 2-(methylthio)benzimidazole by FTIR, FT-Raman, NMR, DFT and conceptual DFT methods

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
The vibrational fundamental modes of 2-(methylthio)benzimidazole (2MTBI) have been analysed by combining FTIR, FT-Raman and quantum chemical calculations. The structural parameters of the compound are determined from the optimised geometry by B3LYP with 6-31G(∗∗), 6-311++G(∗∗) and cc-pVTZ basis sets and giving energies, harmonic vibrational frequencies,
V, Arjunan, Arushma, Raj, P, Ravindran, S, Mohan   +3 more
openaire   +2 more sources

A New View on the Spectrochemical and Nephelauxetic Series on the Basis of Spin‐Polarized Conceptual DFT

ChemPhysChem, 2009
AbstractIn a row: Chemical concepts from the spin‐polarized conceptual DFT field are used to explain the spectrochemical and nephelauxetic series within a group of ruthenium complexes.magnified imageThe spectrochemical and nephelauxetic series are analyzed within the context of spin‐polarized conceptual DFT. For a series of different [RuL6]x complexes,
Moens, Jan, Jaque Olmedo Pablo, Cesar, De Proft, Frank, Geerlings, Paul   +3 more
openaire   +3 more sources

A theoretical study of conducting oligomeric systems: The conceptual DFT perspective

Chemical Physics Letters, 2006
With the aim of exploring the electronic properties of new material in view of potential applications, a density functional theory study of five systems made up of reference systems thiophene and hexa-fluoro phenyl arranged in different ways is presented.
Moncada, Jose Luis, Toro Labbé, Alejandro   +1 more
openaire   +2 more sources

Phenylthiolate-diironhexacarbonyl complexes: a comparative conceptual DFT and electrochemical study

Transition Metal Chemistry, 2016
The electrocatalytic reduction of acetic acid by the previously studied [(μ-biphenyl-2,2′-dithiolato)2Fe2(CO)6] (1), has been explored. Complex 1 generates hydrogen at −2.53 V versus Fc/Fc+. Comparatively, the overpotential for the reduction of protons to hydrogen by 1 (1.07 V vs Fc/Fc+) is higher by 270 mV than that of the non-bridging analog [(μ-SPh ...
Jazlynn C. Wisener, Kaitlin T. Patton, Johnson K. Agbo, Charles A. Mebi   +3 more
openaire   +1 more source

Charge Density and Chemical Reactions: A Unified View from Conceptual DFT

2011
Conceptual density-functional theory (DFT) provides a mathematical framework for using changes of the electron density to understand chemical reactions and chemical reactivity. The key idea is that by studying the response of a molecule or materials to perturbations, one can decipher its reactivity preferences.
Johnson, Paul A., Bartolotti, Libero J., Ayers, P.w., Fievez, Tim, Geerlings, Paul   +4 more
openaire   +2 more sources

Enzymatic Catalysis: The emerging role of Conceptual DFT

2009
Experimentalists and quantum chemists are living in a different world. A wealth of theoretical enzymology-related publications is hardly known by experimentalists, and vice versa. Our aim is to bring both worlds together and to show the powerful possibilities of a multidisciplinary approach to study Subtle details of complicated enzymatic processes to ...
Roos, Goedele, Geerlings, Paul, Messens, Joris   +2 more
openaire   +1 more source

CONCEPTUAL AND COMPUTATIONAL DFT AS A CHEMIST'S TOOL

2002
Geerlings, Paul, De Proft, Frank
openaire   +2 more sources

Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT

2023
openaire   +1 more source

A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf(r)

Computational and Theoretical Chemistry, 2008
Christophe Morell, Alexandre Hocquet, André Grand   +2 more
exaly