Correcting the Charge Delocalization Error of Density Functional Theory

2021 ◽  
Author(s):  
Emil Proynov ◽  
Jing Kong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Charge Delocalization

Study on N-(4-Chlorobenzoyl) Fenamic Acid Crystal-Density Functional Theory Approach

2020 ◽  
Vol 18 (11) ◽  
pp. 825-841
Author(s):  
D. C. Mary Glory ◽  
K. Sambathkumar ◽  
R. Madivanane ◽  
R. Gayathri ◽  
C. Lourdu Edison Raj ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Xrd Analysis ◽  
Nbo Analysis ◽  
Theory Approach ◽  
Functional Theory ◽  
Charge Delocalization ◽  
Acid Crystal ◽  
Crystal Density ◽  
Different Temperatures

The N-(4-Cholorobenzoyl)Fenamic acid crystal have been grown, the structural and the lattice parameters are found through XRD analysis. The chemical bonding and their nature analysis was performed from the FTIR and FT-Raman spectra’s. The molecular structure optimized through DFT (Density Functional Theory) computations and correlated through experimental one. From the optimized geometry from the computations provide to the structural, frequencies and other parameters are match with experiments. From hyper-conjugative interactions, charge delocalization used to study the stabile nature of molecules through NBO analysis. The thermodynamic properties are linearly deepened with temperature. And susceptibility of the crystal can be performed is found to decrease at different temperatures is calculated. The spectral analysis agreed well with experiments.

scholarly journals Charge delocalization characteristics of regioregular high mobility polymers

2017 ◽  
Vol 8 (2) ◽  
pp. 1146-1151 ◽  
Author(s):  
J. E. Coughlin ◽  
A. Zhugayevych ◽  
M. Wang ◽  
G. C. Bazan ◽  
S. Tretiak
Keyword(s):  
Density Functional Theory ◽  
Conjugated Polymers ◽  
Density Functional ◽  
High Mobility ◽  
Structural Units ◽  
Functional Theory ◽  
Charge Delocalization ◽  
Narrow Bandgap ◽  
The Family ◽  
Structural And Electronic Properties

Density Functional Theory modeling examines structural and electronic properties of charge states in the family of narrow bandgap conjugated polymers with controlled regioregularity among the structural units.

scholarly journals Spectroscopic Examination using Density Functional Theory Calculations on 3-chloro-5-methoxyphenol

2020 ◽  
Vol 8 (4S4) ◽  
pp. 113-118
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Density Functional Theory Calculations ◽  
Nbo Analysis ◽  
Computational Method ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Charge Delocalization ◽  
Raman Spectral Data

The complete vibrational assignment of 3-chloro-5-methoxyphenol (CMOP) has been identified by the observed IR and Raman spectral data and vibrational frequencies were calculated by density functional theory method. The ability of the computational method for describing the vibrational modes can be understood by comparing experimental and theoretical spectra. Besides, frontier molecular orbital, Mulliken’s charge analyses and molecular electrostatic potential (MEP) surfaces have been computed. The natural bond orbital (NBO) analysis has been studied to analyze the charge delocalization and molecular hyperconjugative interactions

scholarly journals NMR & Electronic Spectra, NLO, FMO, NBO and Thermodynamic Properties of Pentachlorophenol: An Experimental and Theoretical Investigation

2020 ◽  
Vol 32 (12) ◽  
pp. 3057-3062
Author(s):  
P. Venkata Ramana Rao ◽  
K. Srishailam ◽  
G. Ramesh ◽  
B. Venkatram Reddy ◽  
G. Ramana Rao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Atomic Orbital ◽  
Visible Spectrum ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Charge Delocalization ◽  
13C Nuclear Magnetic Resonance ◽  
Uv Visible

Proton (1H) and Carbon-13 (13C) nuclear magnetic resonance spectra of pentachlorophenol were measured. Corresponding chemical shifts were generated using Gauge Independent Atomic Orbital (GIAO) approach, as a part of density functional theory (DFT) application. UV-visible spectrum was measured in the spectral range 200-400 nm and compared with its simulated counterpart generated, using time-dependent density functional theory (TD-DFT). Frontier molecular orbital (FMO) approach was used to understand origin of UV-visible spectrum and chemical reactivity of the molecule. The non-linear (NLO) behaviour was studied by evaluating the values of dipole moment, polarizability and hyperpolarizability. Molecular electrostatic potential (MESP) surface was drawn to locate reactive sites of pentachlorophenol. Natural bond orbital (NBO) analysis of the molecule was made to examine stability of the molecule arising from charge delocalization. Thermodynamic parameters of the molecule were also calculated.

scholarly journals Gauging aromatic conjugation and charge delocalization in the aryl silanes PhnSiH4−n (n = 0–4), with silicon K-edge XAS and TDDFT

2020 ◽  
Vol 49 (37) ◽  
pp. 13176-13184
Author(s):  
Nicholas A. Phillips ◽  
Patrick W. Smith ◽  
T. Don Tilley ◽  
Stefan G. Minasian
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Charge Delocalization ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

Si K-edge X-ray absorption spectra (XAS) have been measured experimentally and calculated using time-dependent density functional theory (TDDFT) to investigate electronic structure in aryl silanes, PhnSiH4−n (n = 0–4).

Origins of Stabilization and Evidence for Charge Delocalization in the Bicyclo[3.2.1]octadienyl Anion and Related Species

2014 ◽  
Vol 67 (9) ◽  
pp. 1296 ◽  
Author(s):  
John M. Brown
Keyword(s):  
Density Functional Theory ◽  
Magnetic Susceptibility ◽  
Quantum Mechanics ◽  
Related Species ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Computational Effort ◽  
Functional Theory ◽  
Charge Delocalization ◽  
Enhanced Stability

Bridged bicyclic allylic anions with ethene and allyl units in proximity possess enhanced stability over analogues lacking the ethene bridge. Experimental observations have encouraged much computational effort, and for many years claims for homoaromatic behaviour in anions were disputed. More recently, and especially with the advent of quantum mechanics methods that assess magnetic susceptibility, homoaromaticity has become accepted. This paper provides a review of work on this topic to date, and additional density functional theory calculations with the purpose of providing a general overview. The presence of homoaromaticity in anions of this class is supported, and their stability is augmented by inductive and counterion effects.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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