Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

By combining mechanochemical synthesis and calorimetry with theoretical calculations, we demonstrate that dispersion-corrected periodic density functional theory (DFT) can accurately survey the topological landscape and predict relative energies of polymorphs for a previously inaccessible fluorine-substituted zeolitic imidazolate framework (ZIF). Experimental screening confirmed two out of three theoretically anticipated polymorphs, and the calorimetric measurements provided an excellent match to theoretically calculated energetic difference between them.<br>

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Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.05.050 ◽

2013 ◽

Vol 114 ◽

pp. 92-100 ◽

Cited By ~ 12

Author(s):

Ersin İnkaya ◽

Muharrem Dinçer ◽

Emine Şahan ◽

İsmail Yıldırım

Keyword(s):

Density Functional Theory ◽

Structural Characterization ◽

Density Functional ◽

Theoretical Calculations ◽

Functional Theory

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Theoretical calculations of the relative pKa values of some selected aromatic arsonic acids in water using density functional theory

Current Chemistry Letters ◽

10.5267/j.ccl.2015.10.002 ◽

2016 ◽

pp. 7-18 ◽

Cited By ~ 1

Author(s):

Behzad Khalili ◽

Mehdi Rimaz

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Calculations ◽

Functional Theory ◽

Pka Values

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Oxygen Vacancy Induced Magnetism in Anti-Perovskite Topological Dirac Semimetal Ba3SnO

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03989j ◽

2021 ◽

Author(s):

Javaria Batool ◽

Syed Muhammad Alay-e-Abbas ◽

Gustav Johansson ◽

Waqas Zulfiqar ◽

Muhammad Arsam Danish ◽

...

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Electronic Properties ◽

Thermodynamic Stability ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vacancy Defect ◽

Functional Theory ◽

Dirac Semimetal

The thermodynamic, structural, magnetic and electronic properties of pristine and intrinsic vacancy defect containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of...

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Experimental and Density Functional Theory Characteristics of Ibrutinib, a Bruton’s Kinase Inhibitor Approved for Leukemia Treatment

Journal of Spectroscopy ◽

10.1155/2021/9968797 ◽

2021 ◽

Vol 2021 ◽

pp. 1-8

Author(s):

Ali I. Ismail

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Kinase Inhibitor ◽

Theoretical Calculations ◽

Dft Method ◽

Vibrational Frequencies ◽

Basis Sets ◽

Electronic Transitions ◽

Functional Theory ◽

Leukemia Treatment

Ibrutinib, a Bruton’s tyrosine kinase that plays an essential role in the B-cell development and cancer cells, has been recently approved to treat chronic, lymphocytic, and other types of leukemia. This study focused on investigating ibrutinib by its electronic transitions, vibrational frequencies, and electrospray mass spectra. The experimental peaks for electronic spectrum were found at 248.0 and 281.0 nm, whereas the νC = 0 stretching frequency was found at 1652.4 and 1639.19 cm−1. These experimental properties were compared with the corresponding theoretical calculations in which density functional theory was applied. The optimized structure was obtained with the calculations using a hybrid function (B3LYP) and high-level basis sets [6-311G++(d,p)]. Most of the calculated vibrational frequencies showed a relatively good agreement with the experimental ones. The electronic transitions of ibrutinib calculated using time-dependent DFT method were performed at two different solvation methods: PCM and SMD. The mass spectrum of ibrutinib, its fragments, and its isotopic pattern agreed well with the expected spectra.

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Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽

10.1039/c4ra12563k ◽

2015 ◽

Vol 5 (1) ◽

pp. 760-769 ◽

Cited By ~ 25

Author(s):

Shuguang Zhang ◽

Ning Han ◽

Xiaoyao Tan

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Dft Calculations ◽

Phase Diagrams ◽

Thermodynamic Stability ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

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Excitation spectra of cubic perovskite titanates

Communications in Physics ◽

10.15625/0868-3166/16343 ◽

2021 ◽

Vol 32 ◽

Author(s):

Hieu Nguyen-Truong

Keyword(s):

Density Functional Theory ◽

Local Field ◽

Density Functional ◽

Theoretical Calculations ◽

Plasmon Mode ◽

Time Dependent ◽

Excitation Spectra ◽

Functional Theory ◽

Field Effects ◽

Dependent Density

We calculate excitation spectra of cubic perovskites ATiO3 (A = Ca, Sr, Ba, Pb). The calculations are performed within the time-dependent density functional theory, including local field effects. The theoretical calculations show that the perovskites have a plasmon mode at around 12 eV, which is not observed in experiments.

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1,3-Di(hetero)aryl-7-substituted Pyrenes—An Undiscovered Area of Important Pyrene Derivatives

Proceedings ◽

10.3390/ecsoc-23-06470 ◽

2019 ◽

Vol 41 (1) ◽

pp. 28

Author(s):

Dawid Zych

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Calculations ◽

Basis Set ◽

Functional Theory ◽

Td Dft ◽

Pyrene Derivatives ◽

Osmium Complexes ◽

The Subject ◽

Theoretical Considerations

In this work, the necessity of synthesis of 1,3-di(hetero)aryl-7-substituted pyrenes is presented based on the results of theoretical calculations by using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) by using Gaussian 09 program with B3LYP exchange-correlation functional and 6-31G** basis set. What is more, the synthetic routes with feasible reagents and conditions are presented. The subject of theoretical considerations are two pyrene derivatives which contain at position 1 and 3 pyrazolyl substituents and at position 7 amine (1) or boron (2) derivative. The theoretical calculations were also performed for the osmium complexes with mentioned ligands (3 and 4). The influence of electron-donating/accepting character of the substituent at position 7 of pyrene on the properties of molecules has been established.

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Investigation of the cis–trans structures and isomerization of oligoprolines by using Raman spectroscopy and density functional theory calculations: solute–solvent interactions and effects of terminal positively charged amino acid residues

RSC Advances ◽

10.1039/d0ra05746k ◽

2020 ◽

Vol 10 (57) ◽

pp. 34493-34500

Author(s):

Mei-Chun Huang ◽

Wei-Hao Chen ◽

Chen-Wei Huang ◽

Kuei-Yen Huang ◽

Jia-Cherng Horng ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Density Functional ◽

Theoretical Calculations ◽

Density Functional Theory Calculations ◽

State Density ◽

Amino Acid Residues ◽

Functional Theory ◽

Solvent Interactions ◽

Positively Charged

The low-wavenumber Raman spectra in combination with theoretical calculations via solid-state density functional theory (DFT)-D3 are displayed. The vibrational structures and interaction with solvent of poly-l-proline and the oligoproline P12 series are identified.

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EFFECTS OF SULFUR SUBSTITUTIONAL IMPURITIES ON ZnO STRUCTURE USING DENSITY FUNCTIONAL THEORY

International Journal of Nanoscience ◽

10.1142/s0219581x11008113 ◽

2011 ◽

Vol 10 (03) ◽

pp. 381-390

Author(s):

MANUEL ALBERTO FLORES-HIDALGO ◽

DIANA BARRAZA-JIMÉNEZ ◽

DANIEL GLOSSMAN-MITNIK

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Structural Changes ◽

Theoretical Calculations ◽

Plane Waves ◽

Crystal Form ◽

Functional Theory ◽

Substitutional Impurity ◽

Gap Energy ◽

Other Substances

Zinc oxide ( ZnO ) electrical properties can be modified by addition of impurities or defects such as vacancies or other substances. We use sulfur ( S ) as a substitutional impurity and present a theoretical study on the characteristics of ZnO structures in its crystal form containing S in substitution of O . For theoretical calculations we used Density Functional Theory (DFT) with pseudopotentials and plane waves. ZnO in crystal form with S in substitution of O at heavy percentage was studied by analyzing properties like lattice characteristics, total energy, and gap energy. Lattice parameters a, b, c, and c/a ratio increase with the S -substituent percentage while the crystal stability decreases. Variation of gap energy shows a decreasing trend with increasing amount of substitution. In this paper, we provide a detailed data useful to identify the effects on ZnO in its crystal form when O is replaced by S that will help to predict if the structural changes on the modified ZnO structures may be suitable for applications in opto-electronics.

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