Reactivity indices and response functions in density functional theory

1998 ◽  
Vol 433 (1-3) ◽  
pp. 113-118 ◽  
Author(s):  
P Fuentealba
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Response Functions ◽  
Functional Theory ◽  
Reactivity Indices

scholarly journals Anticancer Indole-Based Chalcones: A Structural and Theoretical Analysis

Molecules ◽  
2019 ◽  
Vol 24 (20) ◽  
pp. 3728 ◽  
Author(s):  
Farid A. Badria ◽  
Saied M. Soliman ◽  
Saleh Atef ◽  
Mohammad Shahidul Islam ◽  
Abdullah Mohammed Al-Majid ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Analysis ◽  
Dft Calculations ◽  
Density Functional ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Stacking Interactions ◽  
Functional Theory ◽  
Topology Analysis ◽  
Reactivity Indices

The crystal structures of five new chalcones derived from N-ethyl-3-acetylindole with different substituents were investigated: (E)-3-(4-bromophenyl)-1-(1-ethyl-1H-indol-3-yl)prop-2-en-1-one (3a); (E)-3-(3-bromophenyl)-1-(1-ethyl-1H-indol-3-yl)prop-2-en-1-one (3b); (E)-1-(1-ethyl-1H-indol-3-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (3c); (E)-1-(1-ethyl-1H-indol-3-yl)-3-mesitylprop-2-en-1-one (3d); and (E)-1-(1-ethyl-1H-indol-3-yl)-3-(furan-2-yl)prop-2-en-1-one (3e). The molecular packing of the studied compounds is controlled mainly by C–H⋅⋅⋅O hydrogen bonds, C–H⋅⋅⋅π interactions, and π···π stacking interactions, which were quantitatively analyzed using Hirshfeld topology analysis. Using density functional theory (DFT) calculations, the order of polarity (3b ˂ 3d ˂ 3e ˂ 3a ˂ 3c) was determined. Several chemical reactivity indices such as the ionization potential (I), electron affinity (A), chemical potential (μ), hardness (η), electrophilicity (ω) and nucleophilicity (N) indices were calculated, and these properties are discussed and compared. In addition, the antiproliferative activity of the five new chalcones was studied.

Spin-polarized reactivity indices from density functional theory: theory and applications

2009 ◽  
pp. 63-111 ◽  
Author(s):  
Frank De Proft ◽  
Eduardo Chamorro ◽  
Patricia Pérez ◽  
Mario Duque ◽  
Freija De Vleeschouwer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Theory ◽  
Functional Theory ◽  
Reactivity Indices ◽  
Spin Polarized

Dielectric Response of β-HMX at THz Frequencies Calculated by Density Functional Theory

2011 ◽  
Author(s):  
Lulu Huang ◽  
Andrew Shabaev ◽  
Samuel G. Lambrakos ◽  
Noam Bernstein ◽  
Verne L. Jacobs ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Dielectric Response ◽  
Electromagnetic Waves ◽  
Density Functional ◽  
Spectral Response ◽  
Resonance Structure ◽  
Response Functions ◽  
Functional Theory ◽  
State Resonance

We present calculations of ground state resonance structure associated with the high explosives β-HMX using density functional theory (DFT), which is for the construction of parameterized dielectric response functions for excitation by electromagnetic waves at compatible frequencies. These dielectric functions provide for different types of analyses concerning the dielectric response of explosives. In particular, these dielectric response functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory based calculations. With respect to qualitative analysis, these spectra provide for the molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here.

Nuclear reactivity indices in the context of spin polarized density functional theory

2006 ◽  
Vol 322 (3) ◽  
pp. 303-310 ◽  
Author(s):  
Carlos Cárdenas ◽  
Al Mokhtar Lamsabhi ◽  
Patricio Fuentealba
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Reactivity Indices ◽  
Spin Polarized

scholarly journals KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY

2001 ◽  
Vol 15 (14) ◽  
pp. 1969-2023 ◽  
Author(s):  
ROBERT VAN LEEUWEN
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Response Functions ◽  
Many Body ◽  
Functional Theory ◽  
Key Concepts ◽  
Initial States ◽  
Many Body Systems ◽  
Dependent Density

We give an overview of the underlying concepts of time-dependent density-functional theory. The basic relations between densities, potentials and initial states, for time-dependent many-body systems are discussed. We obtain some new results concerning the invertability of response functions. Some fundamental difficulties associated with the time-dependent action principle are discussed and we show how these difficulties can be resolved by means of the Keldysh formalism.

Sign in / Sign up

Export Citation Format

Share Document