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Density Functional Theory: Fundamentals, New Developments, Challenges, and Applications
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Density Functional Theory: Fundamentals, New Developments, Challenges, and Applications

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (30 November 2021) | Viewed by 13029

Special Issue Editor

Prof. Dr. Benedito José Costa Cabral

E-Mail Website
Guest Editor
BioSystems and Integrative Sciences Institute (BioISI), Faculty of Sciences, University of Lisboa, 1749-016 Lisboa, Portugal
Interests: molecular dynamics; electronic properties of liquids and molecular solutions; hydrogen bonding; supramolecular chemistry; molecular sensors; density functional theory

Special Issue Information

Dear Colleagues,

Density functional theory is a reference method with a wide spectrum of applications in many different fields including physical and biological chemistry, and nanotechnology. The most popular implementations of DFT, which are extensively used by an extensive community of researchers from different areas, rely on the elegant Kohn–Sham formulation. Its success and predictive power reflect the long-term effort and dedication of many scientists. However, despite the significant improvements to the accuracy of DFT methods for predicting the fundamental properties of many-body interacting systems, it is known that for many systems and specific applications DFT is still not competitive in accuracy and universality with high-level ab initio methods. The way to the top of Jacob’s ladder needs a strong effort and the definition of new methodologies. This Special Issue of Molecules will present recent developments of DFT with emphasis on the following specific topics:

  • Kohn–Sham versus orbital-free DFT methodologies for solving Schrodinger’s equation
  • New hybrids for accurate thermochemical calculations
  • Long-range corrected exchange-correlation functionals for charge and energy transfer processes
  • Applications of improved DFT methods to the electronic properties of nanomaterials and complex biochemical systems
  • Applications of time-dependent DFT (TDDFT) for modeling the electron dynamics in the condensed phase

Prof. Benedito José Costa Cabral
Guest Editor

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Keywords

  • DFT
  • Orbital-free DFT
  • Long-range corrected exchange-correlation functionals
  • Material sciences
  • Nanomaterials
  • Electronic properties of complex biochemical systems
  • TDDFT
  • Nonlinear optical materials

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Published Papers (4 papers)

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Research

19 pages, 29312 KiB  
Article
Synthesis of Functionalized Thiophene Based Pyrazole Amides via Various Catalytic Approaches: Structural Features through Computational Applications and Nonlinear Optical Properties
by Iram Kanwal, Nasir Rasool, Syeda Huda Mehdi Zaidi, Zainul Amiruddin Zakaria, Muhammad Bilal, Muhammad Ali Hashmi, Adeel Mubarik, Gulraiz Ahmad and Syed Adnan Ali Shah
Molecules 2022, 27(2), 360; https://doi.org/10.3390/molecules27020360 - 7 Jan 2022
Cited by 13 | Viewed by 3051
Abstract
In the present study, pyrazole-thiophene-based amide derivatives were synthesized by different methodologies. Here, 5-Bromothiophene carboxylic acid (2) was reacted with substituted, unsubstituted, and protected pyrazole to synthesize the amide. It was observed that unsubstituted amide (5-bromo-N-(5-methyl-1H-pyrazol-3-yl)thiophene-2-carboxamide ( [...] Read more.
In the present study, pyrazole-thiophene-based amide derivatives were synthesized by different methodologies. Here, 5-Bromothiophene carboxylic acid (2) was reacted with substituted, unsubstituted, and protected pyrazole to synthesize the amide. It was observed that unsubstituted amide (5-bromo-N-(5-methyl-1H-pyrazol-3-yl)thiophene-2-carboxamide (7) was obtained at a good yield of about 68 percent. The unsubstituted amide (7) was arylated through Pd (0)-catalyzed Suzuki–Miyaura cross-coupling, in the presence of tripotassium phosphate (K3PO4) as a base, and with 1,4-dioxane as a solvent. Moderate to good yields (66–81%) of newly synthesized derivatives were obtained. The geometry of the synthesized compounds (9a–9h) and other physical properties, like non-linear optical (NLO) properties, nuclear magnetic resonance (NMR), and other chemical reactivity descriptors, including the chemical hardness, electronic chemical potential, ionization potential, electron affinity, and electrophilicity index have also been calculated for the synthesized compounds. In this study, DFT calculations have been used to investigate the electronic structure of the synthesized compounds and to compute their NMR data. It was also observed that the computed NMR data manifested significant agreement with the experimental NMR results. Furthermore, compound (9f) exhibits a better non-linear optical response compared to all other compounds in the series. Based on frontier molecular orbital (FMO) analysis and the reactivity descriptors, compounds (9c) and (9h) were predicted to be the most chemically reactive, while (9d) was estimated to be the most stable among the examined series of compounds. Full article
(This article belongs to the Special Issue Density Functional Theory: Fundamentals, New Developments, Challenges, and Applications)
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11 pages, 992 KiB  
Article
Pure and Hybrid SCAN, rSCAN, and r2SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?
by Golokesh Santra and Jan M. L. Martin
Molecules 2022, 27(1), 141; https://doi.org/10.3390/molecules27010141 - 27 Dec 2021
Cited by 15 | Viewed by 4202
Abstract
Using the large and chemically diverse GMTKN55 dataset, we have tested the performance of pure and hybrid KS-DFT and HF-DFT functionals constructed from three variants of the SCAN meta-GGA exchange-correlation functional: original SCAN, rSCAN, and r2SCAN. Without any dispersion correction involved, [...] Read more.
Using the large and chemically diverse GMTKN55 dataset, we have tested the performance of pure and hybrid KS-DFT and HF-DFT functionals constructed from three variants of the SCAN meta-GGA exchange-correlation functional: original SCAN, rSCAN, and r2SCAN. Without any dispersion correction involved, HF-SCANn outperforms the two other HF-DFT functionals. In contrast, among the self-consistent variants, SCANn and r2SCANn offer essentially the same performance at lower percentages of HF-exchange, while at higher percentages, SCANn marginally outperforms r2SCANn and rSCANn. However, with D4 dispersion correction included, all three HF-DFT-D4 variants perform similarly, and among the self-consistent counterparts, r2SCANn-D4 outperforms the other two variants across the board. In view of the much milder grid dependence of r2SCAN vs. SCAN, r2SCAN is to be preferred across the board, also in HF-DFT and hybrid KS-DFT contexts. Full article
(This article belongs to the Special Issue Density Functional Theory: Fundamentals, New Developments, Challenges, and Applications)
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15 pages, 4032 KiB  
Article
Computational Study on the Mechanism of the Photouncaging Reaction of Vemurafenib: Toward an Enhanced Photoprotection Approach for Photosensitive Drugs
by Abdulilah Dawoud Bani-Yaseen
Molecules 2021, 26(7), 1846; https://doi.org/10.3390/molecules26071846 - 25 Mar 2021
Cited by 4 | Viewed by 2085
Abstract
The photochemical behavior of the photosensitive first-line anticancer drug vemurafenib (VFB) is of great interest due to the impact of such behavior on its pharmacological activity. In this work, we computationally elucidated the mechanism of the photoinduced release of VFB from the 4,5-dimethoxy-2-nitrobenzene [...] Read more.
The photochemical behavior of the photosensitive first-line anticancer drug vemurafenib (VFB) is of great interest due to the impact of such behavior on its pharmacological activity. In this work, we computationally elucidated the mechanism of the photoinduced release of VFB from the 4,5-dimethoxy-2-nitrobenzene (DMNB) photoprotecting group by employing various density functional theory (DFT)/time-dependent DFT (TD-DFT) approaches. The computational investigations included a comparative assessment of the influence of the position of the photoprotecting group as a substituent on the thermodynamics and kinetics of the photouncaging reactions of two VFB-DMNB prodrugs, namely pyrrole (NP) and sulfonamide (NS). With the aid of the DFT calculations concerning the activation energy barrier (∆G‡), the obtained results suggest that the step of the photoinduced intramolecular proton transfer of the DMNB moiety is not detrimental concerning the overall reaction profile of the photouncaging reaction of both prodrugs. However, the obtained results suggested that the position of the substitution position of the DMNB photoprotecting group within the prodrug structure has a substantial impact on the photouncaging reaction. In particular, the DMNB-Ns-VFB prodrug exhibited a notable increase in ∆G‡ for the key step of ring opining within the DMNB moiety indicative of potentially hindered kinetics of the photouncaging process compared with DMNB-Np-VFB. Such an increase in ∆G‡ may be attributed to the electronic influence of the NP fragment of the prodrug. The results reported herein elaborate on the mechanism of the photoinduced release of an important anticancer drug from photoprotecting groups with the aim of enhancing our understanding of the photochemical behavior of such photosensitive pharmaceutical materials at the molecular level. Full article
(This article belongs to the Special Issue Density Functional Theory: Fundamentals, New Developments, Challenges, and Applications)
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18 pages, 5897 KiB  
Article
Experimental and Density Functional Theory Studies on 1,1,1,4,4,4-Hexafluoro-2-Butene Pyrolysis
by Neng Tao, Changcheng Liu, Haoran Xing, Song Lu, Siuming Lo and Heping Zhang
Molecules 2020, 25(17), 3799; https://doi.org/10.3390/molecules25173799 - 21 Aug 2020
Cited by 7 | Viewed by 2766
Abstract
A series of thermal decomposition experiments were conducted over a temperature range of 873–1073 K to evaluate the thermal stability of 1,1,1,4,4,4-hexafluoro-2-butene (HFO-1336mzz(Z)) and the production of hydrogen fluoride (HF). According to the detected products and experimental phenomena, the thermal decomposition of HFO-1336mzz(Z) [...] Read more.
A series of thermal decomposition experiments were conducted over a temperature range of 873–1073 K to evaluate the thermal stability of 1,1,1,4,4,4-hexafluoro-2-butene (HFO-1336mzz(Z)) and the production of hydrogen fluoride (HF). According to the detected products and experimental phenomena, the thermal decomposition of HFO-1336mzz(Z) could be divided into three stages. Our experimental results showed that HF concentration gradually increased with the elevation of thermal decomposition temperature. In this present study, a total of seven chemical reaction pathways of HFO-1336mzz(Z) pyrolysis were proposed to explore the generated mechanism on products through density functional theory (DFT) with M06-2X/6-311++(d,p) level theory. The thermal decomposition mechanism of pure HFO-1336mzz(Z) was discussed and the possible formation pathways of HF and other main products were proposed. Full article
(This article belongs to the Special Issue Density Functional Theory: Fundamentals, New Developments, Challenges, and Applications)
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