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Journal articles on the topic 'Density functional theory, metal, organic'

Author: Grafiati

Published: 9 March 2023

Last updated: 19 July 2025

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1

Shaker, L. M., A. A. Al-Amiery, M. A. I. Al-Hamid, and W. K. Al-Azzawi. "Understanding the mechanism of organic corrosion inhibitors through density functional theory." Koroze a ochrana materiálu 68, no. 1 (2024): 9–21. http://dx.doi.org/10.2478/kom-2024-0002.

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Abstract Organic corrosion inhibitors have been widely used to prevent and mitigate the damaging effects of corrosion on metal surfaces. However, their underlying mechanisms of action and effectiveness are still not fully understood. In recent years, the use of density functional theory (DFT) has emerged as a powerful tool to investigate the interaction between organic inhibitors and metal surfaces at the molecular level. This review article provides an overview of the principles of DFT, its advantages and limitations, and its application to the study of organic corrosion inhibitors. The factors affecting the performance of organic inhibitors, such as molecular structure, functional groups, and metal surface properties, are discussed in detail. The interaction between organic inhibitors and metal surfaces, including the adsorption and desorption of inhibitors, the role of intermolecular forces, and the effects of pH and temperature, are also explored. Finally, the challenges and future directions in the development of organic inhibitors using DFT are highlighted, including limitations and challenges in using DFT and potential avenues for further research. Overall, this review demonstrates the potential of DFT to provide valuable insights into the mechanism of organic corrosion inhibitors and to guide the development of new and more effective inhibitors for the protection of metal surfaces.

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2

Davis, Shinta, E. Athira, and Vijisha K. Rajan. "Density functional theory to decrypt metal-organic framework-A review." Computational Materials Science 247 (January 2025): 113537. http://dx.doi.org/10.1016/j.commatsci.2024.113537.

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3

Chen, Zhiping, Lixia Ling, Baojun Wang, Huiling Fan, Ju Shangguan, and Jie Mi. "Adsorptive desulfurization with metal-organic frameworks: A density functional theory investigation." Applied Surface Science 387 (November 2016): 483–90. http://dx.doi.org/10.1016/j.apsusc.2016.06.078.

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4

Datt, Bhatt Mahesh, Shugo Suzuki, Takeaki Sakurai, and Katsuhiro Akimoto. "Barrier formation at organic-metal interfaces studied by density functional theory." Current Applied Physics 11, no. 3 (2011): 447–50. http://dx.doi.org/10.1016/j.cap.2010.08.019.

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5

Donà, Lorenzo, Jan Gerit Brandenburg, and Bartolomeo Civalleri. "Metal–organic frameworks properties from hybrid density functional approximations." Journal of Chemical Physics 156, no. 9 (2022): 094706. http://dx.doi.org/10.1063/5.0080359.

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The chemical versatility and modular nature of Metal–Organic Frameworks (MOFs) make them unique hybrid inorganic–organic materials for several important applications. From a computational point of view, ab initio modeling of MOFs is a challenging and demanding task, in particular, when the system reaches the size of gigantic MOFs as MIL-100 and MIL-101 (where MIL stands for Materials Institute Lavoisier) with several thousand atoms in the unit cell. Here, we show how such complex systems can be successfully tackled by a recently proposed class of composite electronic structure methods revised for solid-state calculations. These methods rely on HF/density functional theory hybrid functionals (i.e., PBEsol0 and HSEsol) combined with a double-zeta quality basis set. They are augmented with semi-classical corrections to take into account dispersive interactions (D3 scheme) and the basis set superposition error (gCP). The resulting methodologies, dubbed “sol-3c,” are cost-effective yet reach the hybrid functional accuracy. Here, sol-3c methods are effectively applied to predict the structural, vibrational, electronic, and adsorption properties of some of the most common MOFs. Calculations are feasible even on very large MOFs containing more than 2500 atoms in the unit cell as MIL-100 and MIL-101 with reasonable computing resources. We propose to use our composite methods for the routine in silico screening of MOFs targeting properties beyond plain structural features.

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6

Wilbraham, Liam, François-Xavier Coudert, and Ilaria Ciofini. "Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach." Physical Chemistry Chemical Physics 18, no. 36 (2016): 25176–82. http://dx.doi.org/10.1039/c6cp04056j.

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7

Vogel, Dayton J., Dorina F. Sava Gallis, Tina M. Nenoff, and Jessica M. Rimsza. "Structure and electronic properties of rare earth DOBDC metal–organic-frameworks." Physical Chemistry Chemical Physics 21, no. 41 (2019): 23085–93. http://dx.doi.org/10.1039/c9cp04038b.

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Density functional theory is used to investigate rare-earth metal organic frameworks (MOFs) and characterize the level of theory needed to predict structural and electronic properties in MOF materials with 4f-electrons.

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8

Arhangelskis, Mihails, Athanassios D. Katsenis, Andrew J. Morris, and Tomislav Friščić. "Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks." Chemical Science 9, no. 13 (2018): 3367–75. http://dx.doi.org/10.1039/c7sc05020h.

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We report a periodic density-functional theory evaluation of putative frameworks, including a topologically novel arhangelskite (arh) structure, based on the pentazolate ion, the ultimate all-nitrogen, inorganic member of the azolate series of aromatic 5-membered ring anions.

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9

Demir, Hakan, Jeffery A. Greathouse, Chad L. Staiger, John J. Perry IV, Mark D. Allendorf, and David S. Sholl. "DFT-based force field development for noble gas adsorption in metal organic frameworks." Journal of Materials Chemistry A 3, no. 46 (2015): 23539–48. http://dx.doi.org/10.1039/c5ta06201b.

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Density functional theory (DFT) based force fields (FFs) for Ar and Xe adsorption in M-MOF-74 (M = Co, Ni, Zn, Mg), ZIF-8 and HKUST-1 were developed using three DFT functionals (PBE-D2, vdW-DF, vdW-DF2) in periodic systems.

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10

Lawrence, Arputham Shophia, Balasubramanian Sivakumar, and Amarajothi Dhakshinamoorthy. "Detecting Lewis acid sites in metal-organic frameworks by density functional theory." Molecular Catalysis 517 (January 2022): 112042. http://dx.doi.org/10.1016/j.mcat.2021.112042.

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11

Pandey, Shubham, Zhilin Jia, Brian Demaske, et al. "Sequestration of Radionuclides in Metal–Organic Frameworks from Density Functional Theory Calculations." Journal of Physical Chemistry C 123, no. 44 (2019): 26842–55. http://dx.doi.org/10.1021/acs.jpcc.9b08256.

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12

Nazarian, Dalar, Jeffrey S. Camp, Yongchul G. Chung, Randall Q. Snurr, and David S. Sholl. "Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory." Chemistry of Materials 29, no. 6 (2016): 2521–28. http://dx.doi.org/10.1021/acs.chemmater.6b04226.

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13

Liu, Yu, Honglai Liu, Ying Hu, and Jianwen Jiang. "Density Functional Theory for Adsorption of Gas Mixtures in Metal−Organic Frameworks." Journal of Physical Chemistry B 114, no. 8 (2010): 2820–27. http://dx.doi.org/10.1021/jp9104932.

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14

Fu, Jia, Yun Tian, and Jianzhong Wu. "Classical density functional theory for methane adsorption in metal-organic framework materials." AIChE Journal 61, no. 9 (2015): 3012–21. http://dx.doi.org/10.1002/aic.14877.

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15

Windom, Zachary W., Ajith Perera, and Rodney J. Bartlett. "Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory." Journal of Chemical Physics 156, no. 9 (2022): 094107. http://dx.doi.org/10.1063/5.0069928.

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Significant effort has been devoted to benchmarking isotropic hyperfine coupling constants for both wavefunction and density-based approaches in recent years, as accurate theoretical predictions aid the fitting of experimental model Hamiltonians. However, literature examining the predictive quality of a Density Functional Theory (DFT) functional abiding by the Bartlett IP condition is absent. In an attempt to rectify this, we report isotropic hyperfine coupling constant predictions of 24 commonly used DFT functionals on a total of 56 radicals, with the intent of exploring the successes and failures of the Quantum Theory Project (QTP) line of DFT functionals (i.e., CAM-QTP00, CAM-QTP01, CAM-QTP02, and QTP17) for this property. Included in this benchmark study are both small and large organic radicals as well as transition metal complexes, all of which have been studied to some extent in prior work. Subsequent coupled-cluster singles and doubles (CCSD) and CCSD withperturbative triples [CCSD(T)] calculations on small and large organic radicals show modest improvement as compared to prior work and offer an additional avenue for evaluation of DFT functional performance. We find that the QTP17 and CAM-QTP00 functionals consistently underperform, despite being parameterized to satisfy an IP eigenvalue condition primarily focused on inner shell electrons. On the other hand, the CAM-QTP01 functional is the most accurate functional in both organic radical datasets. Furthermore, both CAM-QTP01 and CAM-QTP02 are the most accurate functionals tested on the transition metal dataset. A significant portion of functionals were found to have comparable errors (within 5–15 MHz), but the hybrid class of DFT functionals maintains a consistently optimal balance between accuracy and precision across all datasets.

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16

Johnson, Erin R., and Axel D. Becke. "Tests of an exact-exchange-based density-functional theory on transition-metal complexes." Canadian Journal of Chemistry 87, no. 10 (2009): 1369–73. http://dx.doi.org/10.1139/v09-102.

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We have compiled a benchmark set of mean ligand-removal enthalpies for 32 transition-metal complexes of relevance in organometallic and catalysis chemistry. Our recent exact-exchange-based density-functional model, DF07 ( J. Chem. Phys. 2007, 127 (12), 124108 ), is assessed on this benchmark set along with other representative GGA, meta-GGA, and hybrid functionals. DF07 performs remarkably well, despite its exact-exchange foundation, indicating that it properly describes nondynamical correlation in transition-metal–ligand bonds.

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17

Vlaisavljevich, Bess, Samuel O. Odoh, Sondre K. Schnell, et al. "CO2 induced phase transitions in diamine-appended metal–organic frameworks." Chemical Science 6, no. 9 (2015): 5177–85. http://dx.doi.org/10.1039/c5sc01828e.

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18

Svane, Katrine L., Jessica K. Bristow, Julian D. Gale, and Aron Walsh. "Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure." Journal of Materials Chemistry A 6, no. 18 (2018): 8507–13. http://dx.doi.org/10.1039/c7ta11155j.

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19

Maryjosephine, X., R. Raj Muhamed, S. Krishnaveni, and V. Sathyanarayanamoorthi. "Quantum chemical designing of 2-(3,4-dihydroxyphenyl)-3,5,7- trihydroxychromenium as a efficient sensitizer for dye sensitized solar cell." Journal of Optoelectronic and Biomedical Materials 13, no. 3 (2021): 107–17. http://dx.doi.org/10.15251/jobm.2021.133.107.

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In this study we have designed six metal free D–π–A system and evaluated their optimum properties for Dye sensitized solar cell (DSSC). The ground state geometries, electronic properties, light harvesting efficiency, and electronic absorption spectra of these dyes were studied using Density functional theory and Time dependant density functional theory. All these calculations were performed in the gas phase and Dimethylformamide, Dichloromethane as solvent. Our theoretical calculation reveals that the designed metal free organic dyes are good candidate for DSSC applications.

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20

Liu, Yifan, Emily K. McGuinness, Benjamin Jean, Mark D. Losego, and Rampi Ramprasad. "Using Density Functional Theory and Machine Learning to Predict the Binding Energies of Metal-Organics to Organic Functional Groups for Hybrid Material Creation." ECS Meeting Abstracts MA2022-02, no. 31 (2022): 1146. http://dx.doi.org/10.1149/ma2022-02311146mtgabs.

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Understanding chemical interactions between organic and metal-organic molecules has wide-ranging interest to the vapor deposition community for creating hybrid organic-inorganic materials via techniques such as molecular layer deposition and vapor phase infiltration (VPI). In the case of VPI, a vapor-phase metal-organic precursor is infused into the bulk of a polymer and becomes incorporated at the nanoscale through either chemical interaction with the polymer or the formation of a non-volatile species via the introduction of a co-reactant. VPI has applicability in a number of industrially relevant fields including the creation of novel organic-inorganic hybrid membranes which have shown enhanced stability in organic solvents, while retaining high permeance and selectivity. Motivated by this application, this work uses density functional theory (DFT) to explore chemical interactions occurring during the VPI of polymer of intrinsic microporosity (PIM-1, a polymeric membrane material) with trimethylaluminum (TMA) and its co-reaction with water. These computations revealed that the coordination between the polymer and metal-organic is a critical mechanism for the formation of the hybrid and its resultant solvent stability. To expand understanding of this critical characteristic and accelerate the design of organic-inorganic hybrid materials, a DFT dataset of computed binding energies was generated from suitable and representative atomic-level models of several common polymer functional groups and over 100 metal-organic precursors. From this dataset, a predictive machine learning model for the binding energy of metal-organic molecules to polymers has been developed. This predictive model, along with the chemical guidelines obtained from feature analysis, will aid the selection of potential candidates for novel organic-inorganic hybrid membranes as well as hybrid material creation as a whole.

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21

Gu, Ying, Yuan Shuai Zhu, Bao Li, and Wu Lin Chen. "Deposition of Metal Clusters into the Functionalized Metal Organic Frameworks." Advanced Materials Research 496 (March 2012): 230–34. http://dx.doi.org/10.4028/www.scientific.net/amr.496.230.

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Utilizing first-principles density functional theory calculations, we identify that weak adhesion of metal clusters (for example Cu and Au) on pristine MOF-5, IRMOF-3, IRMOF-3-OH and IRMOF-3-SH, which reveals that metal clusters may be unable to stably exist in the pore of MOFs. Furthermore, upon removing the hydrogen of NH2, SH and OH functional groups, the adsorption energy between metal cluster and functionalized MOFs improve, which ascribes to chemical adsorption. Meanwhile, these metal clusters become cationic as a result of the formation of metal-O, S or N adhesion bonds. Hence, our study may provide a candidate approach to deposit metal clusters into the pore of MOFs.

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22

Senkevich, N. Y., I. I. Vrubel, R. G. Polozkov, and I. A. Shelykh. "Geometry optimization and charge density distribution of single layer of Zn-based metal-organic framework." Физика и техника полупроводников 52, no. 5 (2018): 507. http://dx.doi.org/10.21883/ftp.2018.05.45851.40.

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AbstractThe set of theoretical approaches were used to obtain the optimized geometries, electronic structure and charge density of single layer of metal-organic framework based on Zn [Zn_2(TBAP_ y )(H_2O)_2 · 3.5DEF]_ n (MOF-Zn). Infinite monolayer composed of the unit cell of the MOF-Zn was considered. Ground state properties were researched using density functional theory with BLYP and PBE exchange-correlation functionals. The influence of the type of these approaches on the spatial structure and charge density was discussed.

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23

Huang, Yue, and San Huang Ke. "Hydrogen Storage in MOF-5 with Fluorine Substitution: A van der Waals Density Functional Theory Study." Advanced Materials Research 716 (July 2013): 244–47. http://dx.doi.org/10.4028/www.scientific.net/amr.716.244.

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Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot be described by the density functional theory (DFT). Using the vdW density functional (vdW-DF) method, we perform ab initio calculations for the MOF-5 crystal with one or multiple H2 adsorbed in its primitive cell. It is found that the binding with the organic linker is much smaller than with the metal oxide corner, which limits the H2 loading. We show that this can be improved significantly (from 5.50 to 10.39 kJ/mol) by replacing the H atoms of the organic linker with F atoms which causes extra electrostatic interaction.

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24

Wang, Xiangjian, Gaoyang Gou, Dawei Wang, et al. "Structural, electronic and magnetic properties of metal–organic-framework perovskites [AmH][Mn(HCOO)3]: a first-principles study." RSC Advances 6, no. 54 (2016): 48779–87. http://dx.doi.org/10.1039/c6ra04916h.

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25

Semino, R., J. C. Moreton, N. A. Ramsahye, S. M. Cohen, and G. Maurin. "Understanding the origins of metal–organic framework/polymer compatibility." Chemical Science 9, no. 2 (2018): 315–24. http://dx.doi.org/10.1039/c7sc04152g.

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The microscopic interfacial structures for a series of metal–organic frameworks (MOFs)/polymer composites consisting of the Zr-based UiO-66 coupled with different polymers are systematically explored by applying a computational methodology that integrates density functional theory calculations and force field-based molecular dynamics simulations.

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26

Hui, Li, He Yuhan, and Wang Jiaqi. "Theoretical investigation on the effect of the ligand on bis-silylation of C(sp)–C(sp) by Ni complexes." RSC Advances 12, no. 2 (2022): 1005–10. http://dx.doi.org/10.1039/d1ra08153e.

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Density functional theory (DFT) is used to study the bis-silylation of alkynes catalyzed by a transition metal nickel–organic complex; the active catalyst, the organic ligand, the reaction mechanism, and rate-determining step are discussed in this paper.

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27

Liu, Dahuan, and Chongli Zhong. "Characterization of Lewis Acid Sites in Metal−Organic Frameworks Using Density Functional Theory." Journal of Physical Chemistry Letters 1, no. 1 (2009): 97–101. http://dx.doi.org/10.1021/jz900055k.

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28

Bagrets, Alexei. "Spin-Polarized Electron Transport Across Metal–Organic Molecules: A Density Functional Theory Approach." Journal of Chemical Theory and Computation 9, no. 6 (2013): 2801–15. http://dx.doi.org/10.1021/ct4000263.

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29

Kim, Daejin, Tae Bum Lee, Sang Beom Choi, Ji Hye Yoon, Jaheon Kim, and Seung-Hoon Choi. "A density functional theory study of a series of functionalized metal-organic frameworks." Chemical Physics Letters 420, no. 1-3 (2006): 256–60. http://dx.doi.org/10.1016/j.cplett.2005.12.083.

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30

Maihom, Thana, Saowapak Choomwattana, Pipat Khongpracha, Michael Probst, and Jumras Limtrakul. "Formaldehyde Encapsulated in Lithium-Decorated Metal-Organic Frameworks: A Density Functional Theory Study." ChemPhysChem 13, no. 1 (2011): 245–49. http://dx.doi.org/10.1002/cphc.201100642.

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31

Zhao, Jiao, Qi Wang, Chunyi Sun, et al. "A hexanuclear cobalt metal–organic framework for efficient CO2 reduction under visible light." Journal of Materials Chemistry A 5, no. 24 (2017): 12498–505. http://dx.doi.org/10.1039/c7ta02611k.

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A hexanuclear cobalt metal–organic framework with excellent properties for CO<sub>2</sub> reduction under visible-light irradiation is reported and the mechanism is revealed through density functional theory calculation.

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32

Ren, Ruipeng, Yongkang Lü, Xianyong Pang, and Guichang Wang. "Metal catalyzed ethylene epoxidation: A comparative density functional theory study." Journal of Natural Gas Chemistry 20, no. 3 (2011): 303–10. http://dx.doi.org/10.1016/s1003-9953(10)60176-4.

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33

Prakasam, M., and P. M. Anbarasan. "Second order hyperpolarizability of triphenylamine based organic sensitizers: a first principle theoretical study." RSC Advances 6, no. 79 (2016): 75242–50. http://dx.doi.org/10.1039/c6ra11200e.

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Designed metal-free dyes have been investigated by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) to evaluate the ground state and excited state geometries of triphenylamine-based organic sensitizers.

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34

Hamad, Said, Norge C. Hernandez, Alex Aziz, A. Rabdel Ruiz-Salvador, Sofia Calero, and Ricardo Grau-Crespo. "Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis." Journal of Materials Chemistry A 3, no. 46 (2015): 23458–65. http://dx.doi.org/10.1039/c5ta06982c.

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Density functional theory calculations reveal that the electronic structure of a family of porphyrin-based metal–organic frameworks is suitable for the photocatalysis of water splitting and carbon dioxide reduction reactions.

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35

Zhabanov, Yuriy A., Igor V. Ryzhov, Ilya A. Kuzmin, Alexey V. Eroshin, and Pavel A. Stuzhin. "DFT Study of Molecular and Electronic Structure of Y, La and Lu Complexes with Porphyrazine and Tetrakis(1,2,5-thiadiazole)porphyrazine." Molecules 26, no. 1 (2020): 113. http://dx.doi.org/10.3390/molecules26010113.

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Electronic and geometric structures of Y, La and Lu complexes with porphyrazine (Pz) and tetrakis(1,2,5-thiadiazole)porphyrazine (TTDPz) were investigated by density functional theory (DFT) calculations and compared. The nature of the bonds between metal atoms and nitrogen atoms has been described using the analysis of the electron density distribution in the frame of Bader’s quantum theory of atoms in molecule (QTAIM). Simulation and interpretation of electronic spectra were performed with use of time-dependent density functional theory (TDDFT) calculations. Description of calculated IR spectra was carried out based on the analysis of the distribution of the potential energy of normal vibrations by natural vibrational coordinates.

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36

Saiz, Fernan, and Leonardo Bernasconi. "Density-functional theory models of Fe(iv)O reactivity in metal–organic frameworks: self-interaction error, spin delocalisation and the role of hybrid exchange." Physical Chemistry Chemical Physics 22, no. 22 (2020): 12821–30. http://dx.doi.org/10.1039/d0cp01285h.

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We study the reactivity of Fe(iv)O moieties supported by a metal–organic framework (MOF-74) in the oxidation reaction of methane to methanol using all-electron, periodic density-functional theory calculations.

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37

Mary Josephine, X., R. Raj Muhamed та V. Sathyanarayanamoorthi. "Theoretical exploration of novel alkannin derived D-π-A conjugated organic dyes as efficient sensitizer in dye-sensitized solar cells". Journal of Optoelectronic and Biomedical Materials 16, № 3 (2024): 125–39. http://dx.doi.org/10.15251/jobm.2024.163.125.

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The advancement of cost-effective, highly efficient sensitizers plays a crucial role in the progress of dye-sensitized solar cells (DSSCs). Employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), a range of metal-free organic dyes with D - π - A configuration, featuring different donor and acceptor groups, have been investigated to enhance the effectiveness of sensitizer dyes. We developed metal-free organic dyes (Ak1-Ak6) with a D - π - A structure through structural modifications of alkannin reference dye. Calculations were conducted to assess the electronic and optical properties, along with key parameters such as short-circuit current density (Jsc) and open-circuit voltage (Voc), including light-harvesting efficiency (LHE), electronic injection-free energy (ΔG inject), and regeneration driving forces (ΔG reg) of the designed dyes. The outcomes of this study offer valuable insights for the design of highefficiency DSSCs.

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38

Juntrapirom, Saranya, Jirapat Santatiwongchai, Athis Watwiangkham, et al. "Tuning CuZn interfaces in metal–organic framework-derived electrocatalysts for enhancement of CO₂ conversion to C₂ products." Catalysis Science & Technology 11, no. 24 (2021): 8065–78. http://dx.doi.org/10.1039/d1cy01839f.

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CuZn alloy derived from a metal–organic framework shows a 5-fold enhancement in faradaic efficiency for CO2 reduction to C2 products compared to Cu alone. Density functional theory calculation provides important mechanistic insights.

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39

Wang, Yong, Jiangfeng Yang, Zhengjie Li, et al. "Computational study of oxygen adsorption in metal–organic frameworks with exposed cation sites: effect of framework metal ions." RSC Advances 5, no. 42 (2015): 33432–37. http://dx.doi.org/10.1039/c5ra04791a.

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Using a dispersion-corrected density functional theory (DFT-D) method, this work shows that Ni<sub>3</sub>(BTC)<sub>2</sub> can be potentially considered as promising adsorbent for O<sub>2</sub>/N<sub>2</sub> separation with easier deoxygenation.

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40

Dong, Yanhong, Ning-Ning Wei, Liguo Gao, Juanyuan Hao, Dan Vasilescu, and Ce Hao. "Theoretical Study on the Sensing Mechanism of Luminescent Metal-Organic Framework [Zn(3-tzba)(2,2′-bipy)(H2O)] · 3H2O for Formaldehyde Detection." Journal of Computational and Theoretical Nanoscience 17, no. 7 (2020): 2890–96. http://dx.doi.org/10.1166/jctn.2020.8971.

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The sensing mechanism of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)] -3H2O for formaldehyde detection was explored by using density functional theory and time-dependent density functional theory methods. Our investigation found that luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)] • 3H2O is able to interact with formaldehyde through hydrogen bonding to the framework. The luminescent mechanism of the hydrogen-bonded complex is photo-induced electron transfer; while the luminescent mechanism of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O is ligand-to-ligand charge transfer. The intermolecu-lar hydrogen bond was found to be stronger in the excited state than that in the ground state by analyzing the geometry nuclear magnetic resonance, binding energy and infrared spectrum in different electronic states. Calculated fluorescence radiative rate coefficient and internal conversion rate coefficient qualitatively indicated a reduced radiative process and an enhanced internal conversion process of the hydrogen-bonded complex. The hydrogen-bonded complex exhibits luminescence weakening or even quenching due to the enhancement of the intermolecular hydrogen bond in the excited state compare with luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O. The variable luminescence demonstrated the potential of luminescent metal-organic framework [Zn(3-tzba)(2,2′-bipy)(H2O)]-3H2O as luminescent sensor for formaldehyde detection.

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41

Dang, Diem Thi-Xuan, Hieu Trung Hoang, Tan Le Hoang Doan, Nam Thoai, Yoshiyuki Kawazoe, and Duc Nguyen-Manh. "Effect of axial molecules and linker length on CO2 adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study." RSC Advances 11, no. 21 (2021): 12460–69. http://dx.doi.org/10.1039/d0ra10121d.

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Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and CO<sub>2</sub> adsorption properties of the newly designed metal–organic framework based on the CAU-8 prototype.

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42

Dimakis, Nicholas, Isaiah Salas, Luis Gonzalez, Om Vadodaria, Korinna Ruiz, and Muhammad Bhatti. "Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function." Molecules 24, no. 4 (2019): 754. http://dx.doi.org/10.3390/molecules24040754.

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Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function (ELF) analyses. DFT calculations show that Li and Na adsorptions on pristine graphene are not stable at all metal coverages examined here. However, the presence of defects on graphene support stabilizes both Li and Na adsorptions. Increased Li and Na coverages cause metal nucleation and weaken adsorption. Defective graphene is associated with the presence of band gaps and, thus, Li and Na adsorptions can be used to tune these gaps. Electronic calculations show that Li– and Na–graphene interactions are Coulombic: as Li and Na coverages increase, the metal valences partially hybridize with the graphene bands and weaken metal–graphene support interactions. However, for Li adsorption on single vacancy graphene, QTAIM, ELF, and overlap populations calculations show that the Li-C bond has some covalent character. The Li and Na adsorptions on GO are significantly stronger than on graphene and strengthen upon increased coverages. This is due to Li and Na forming bonds with both carbon and oxygen GO atoms. QTAIM and ELF are used to analyze the metal–C and metal–metal bonds (when metal nucleation is present). The Li and Na clusters may contain both covalent and metallic intra metal–metal bonds: This effect is related to the adsorption support selection. ELF bifurcation diagrams show individual metal–C and metal–metal interactions, as Li and Na are adsorbed on graphene and GO, at the metal coverages examined here.

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43

Tonner, Ralf, Phil Rosenow, and Peter Jakob. "Molecular structure and vibrations of NTCDA monolayers on Ag(111) from density-functional theory and infrared absorption spectroscopy." Physical Chemistry Chemical Physics 18, no. 8 (2016): 6316–28. http://dx.doi.org/10.1039/c5cp06619k.

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The structure and vibrational properties of the metal–organic interface of 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) were analysed using Fourier-transform infrared absorption spectroscopy in conjunction with density functional theory calculations including dispersion forces (PBE-D3).

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44

Svane, K. L., T. R. Linderoth, and B. Hammer. "Structure and role of metal clusters in a metal-organic coordination network determined by density functional theory." Journal of Chemical Physics 144, no. 8 (2016): 084708. http://dx.doi.org/10.1063/1.4942665.

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45

Yoon, Unghwi, Jongsik Kim, Sang Hoon Kim, and Keunhong Jeong. "Optimal density-functional theory method for zinc–amino acid complexes determined by analyzing structural and Fourier-transform infrared spectroscopy data." RSC Advances 14, no. 2 (2024): 1051–55. http://dx.doi.org/10.1039/d3ra07172c.

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Metal–amino acid complexes, vital for health, pose computational analysis challenges. This study employs DFT to accurately analyze zinc–amino acid complexes, guiding future metal–organic complex research.

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46

Pankratov, S. A., А. А. Parshintsev, D. E. Presnov, and V. V. Shorokhov. "Calculation of the number of conduction channels in a single-electron reservoir network on metal-organic framework polymers." Известия Российской академии наук. Серия физическая 87, no. 1 (2023): 71–78. http://dx.doi.org/10.31857/s0367676522700132.

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Single-particle energy spectra of one-dimensional metal-organic framework chain’s fragments were obtained with the density functional theory method. An effective resistance of an organic part of the polymer, coulomb energy and effective capacitance of a charge center were calculated. The number of conductive channels in an experimentally studied reservoir network based on the observed polymer chains was estimated.

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47

Hossain, Md Rakib, Ahsan Ullah, and Nazia Chawdhury. "Charge Transport Properties of a Series of Metal Quinolates Utilising Dispersion-Corrected Density Functional Theory." Journal of Physical Science 34, no. 1 (2023): 75–85. http://dx.doi.org/10.21315/jps2023.34.1.7.

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The electronic and charge transport properties of Metal-Quinolates (Metal = Li, Na, K, Rb and Cs) compounds are theoretically investigated using AustinFrisch-Petersson functional with dispersion (APFD) corrected density functional theory (DFT). The calculated energy gap between highest occupied molecular orbital and lowest unoccupied molecular orbital ranges from 3.40 eV for LiQ to 0.93 eV for CsQ. The ionisation potential, electron affinity and chemical hardness of the compounds are calculated. We found that the electron hopping rate, kelectron of CsQ is around 150 times greater than LiQ. We suggest that CsQ is the most efficient charge injecting or transport material for organic light-emitting diodes (OLEDs). Dimer formation is desirable with all M-Quinolate with different electronic structures and (CsQ)2 dimer shows the lowest dimerisation energy.

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48

Trepte, Kai, Jana Schaber, Sebastian Schwalbe, et al. "The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations." Physical Chemistry Chemical Physics 19, no. 15 (2017): 10020–27. http://dx.doi.org/10.1039/c7cp00852j.

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The NMR chemical shift of the xenon isotope <sup>129</sup>Xe inside the metal–organic frameworks (MOFs) UiO-66 and UiO-67 (UiO – University of Oslo) has been investigated both with density functional theory (DFT) and in situ high-pressure <sup>129</sup>Xe NMR measurements.

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Goodfellow, Alister S., and Michael Bühl. "Hydricity of 3d Transition Metal Complexes from Density Functional Theory: A Benchmarking Study." Molecules 26, no. 13 (2021): 4072. http://dx.doi.org/10.3390/molecules26134072.

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A range of modern density functional theory (DFT) functionals have been benchmarked against experimentally determined metal hydride bond strengths for three first-row TM hydride complexes. Geometries were found to be produced sufficiently accurately with RI-BP86-D3(PCM)/def2-SVP and further single-point calculations with PBE0-D3(PCM)/def2-TZVP were found to reproduce the experimental hydricity accurately, with a mean absolute deviation of 1.4 kcal/mol for the complexes studied.

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50

Ye, Jingyun, Lin Li, and J. Karl Johnson. "The effect of topology in Lewis pair functionalized metal organic frameworks on CO2 adsorption and hydrogenation." Catalysis Science & Technology 8, no. 18 (2018): 4609–17. http://dx.doi.org/10.1039/c8cy01018h.

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We have used density functional theory and classical grand canonical Monte Carlo simulations to identify two functionalized metal organic frameworks (MOFs) that have the potential to be used for both CO<sub>2</sub> capture from flue gas and catalytic conversion of CO<sub>2</sub> to valuable chemicals.

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