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How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated With Chemical Reactions? The Valence Bond Delocalization Perspective [PDF]

Journal of the American Chemical Society, 2020
Sason Shaik, Thijs Stuyver, Paul Geerlings   +2 more
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Local Temperature as a Chemical Reactivity Descriptor

The Journal of Physical Chemistry Letters, 2021
Using the electron density and its associated quantities in a molecular system to quantify chemical reactivity in density functional theory is of considerable recent interest. Local temperature based on the kinetic energy density is an intrinsic property of a molecular system, which can be employed for this purpose.
Chunna Guo, Xin He, Chunying Rong, Tian Lu, Shubin Liu, Pratim Kumar Chattaraj   +5 more
openaire   +2 more sources

QSAR Classification of Anticancer Heterocyclichydrazones With Reactivity Descriptors

International Journal of Quantitative Structure-Property Relationships, 2021
In this study, validated PLS-DA models that discriminate heterocyclichydrazones with potent anticancer activity (GI50/IC50<50x10-6M) from those with low activity (GI50/IC50>=50x10-6M) against the cancer cell lines HCT-116 (colon), OVCAR-8 (human ovary), HL-60 (leukemia), and SF-295 (glioblastoma) were developed.
Maria Rosa Rodriguez, Pablo Roman Duchowicz, Nieves Carolina Comelli   +2 more
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Reactivity Descriptors

ChemInform, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
P. K. Chattaraj, S. Nath, B. Maiti
openaire   +1 more source

The DFT local reactivity descriptors of α-tocopherol

Journal of Molecular Modeling, 2015
The calculations of local reactivity descriptors, the electron donor Fukui function f(-)(r), the average local ionization energy Ī(r), the Fukui function dual descriptor f((2))(r), and the electron acceptor Fukui function f(+)(r) for α-tocopherol, the main biologically active form of vitamin E for antioxidant reactions in phospholipid membranes, is ...
Fabijanić, Ivana, Jakobušić Brala, Cvijeta, Pilepić, Viktor   +2 more
openaire   +2 more sources

Condensed descriptors for reactivity: A methodological study

Chemical Physics Letters, 2012
Abstract Directly derived from density functional theory, the Fukui functions and the dual descriptor constitute powerful tools to get an insight into the chemical reactivity of a molecular system allowing to distinguish electrophilic and nucleophilic regions.
François Zielinski, Vincent Tognetti, Laurent Joubert   +2 more
openaire   +1 more source

On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors

The Journal of Physical Chemistry A, 2022
The periodic trends in conceptual density functional and information theory-based reactivity descriptors are reported for the atoms H to Ba (Z = 1 to 56). Ionization potential, electron affinity, electronegativity, and hardness show periodic behavior following the Aufbau principle and popular electronic structure principles.
Ranita Pal, Arpita Poddar, Pratim Kumar Chattaraj   +2 more
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Reactivity descriptors for the hydrogen bonding ability of pyridine bases

SAR and QSAR in Environmental Research, 2004
The hydrogen bonding interaction between pyridine bases and water was theoretically studied by applying density functional theory computations at the B3LYP/631G(d,p) level. The theoretically determined binding energies for the complexation process correlate well with the experimental solvatochromic parameters beta for the respective bases.
M, Dimitrova, S, Ilieva, B, Galabov
openaire   +2 more sources