Relevant bibliographies by topics / Meisenheimer complexes: Density functional theory

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Meisenheimer complexes: Density functional theory'

Author: Grafiati
Published: 4 June 2021
Last updated: 12 February 2022

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'Meisenheimer complexes: Density functional theory.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Journal articles on the topic "Meisenheimer complexes: Density functional theory"

1

Moghazy, Yasmen M., Nagwa MM Hamada, Magda F. Fathalla, Yasser R. Elmarassi, Ezzat A. Hamed, and Mohamed A. El-Atawy. "Understanding the reaction mechanism of the regioselective piperidinolysis of aryl 1-(2,4-dinitronaphthyl) ethers in DMSO: Kinetic and DFT studies." Progress in Reaction Kinetics and Mechanism 46 (January 2021): 146867832110274. http://dx.doi.org/10.1177/14686783211027446.

Full text
Abstract:
Reactions of aryl 1-(2,4-dinitronaphthyl) ethers with piperidine in dimethyl sulfoxide at 25oC resulted in substitution of the aryloxy group at the ipso carbon atom. The reaction was measured spectrophotochemically and the kinetic studies suggested that the titled reaction is accurately third order. The mechanism is began by fast nucleophilic attack of piperidine on C1 to form zwitterion intermediate (I) followed by deprotonation of zwitterion intermediate (I) to the Meisenheimer ion (II) in a slow step, that is, SB catalysis. The regular variation of activation parameters suggested that the reaction proceeded through a common mechanism. The Hammett equation using reaction constant σo values and Brønsted coefficient value showed that the reaction is poorly dependent on aryloxy substituent and the reaction was significantly associative and Meisenheimer intermediate-like. The mechanism of piperidinolysis has been theoretically investigated using density functional theory method using B3LYP/6-311G(d,p) computational level. The combination between experimental and computational studies predicts what mechanism is followed either through uncatalyzed or catalyzed reaction pathways, that is, SB and SB-GA. The global parameters of the reactants, the proposed activated complexes, and the local Fukui function analysis explained that C1 carbon atom is the most electrophilic center of ether. Also, kinetics and theoretical calculation of activation energies indicated that the mechanism of the piperidinolysis passed through a two-step mechanism and the proton transfer process was the rate determining step.
APA, Harvard, Vancouver, ISO, and other styles
2

Chegini, Hamed, Ali Morsali, Mohammad Reza Bozorgmehr, and S. Ali Beyramabadi. "Density Functional Theoretical Study on the Mechanism of Alcoholysis of Acylpalladium(II) Complexes." Progress in Reaction Kinetics and Mechanism 42, no. 1 (February 2017): 52–61. http://dx.doi.org/10.3184/146867816x14764496131511.

Full text
Abstract:
The mechanism of alcoholysis of acylpalladium(II) complexes relevant to the alternating copolymerisation of ethene and carbon monoxide has been investigated theoretically in detail. The solvolysis of acylpalladium(II) complexes is an important step in palladium-catalysed reactions. Based on experimental studies, two mechanisms have been proposed for this process, which consist of a concerted reductive elimination and an insertion mechanism (reductive elimination via a Meisenheimer intermediate). Both mechanisms include deprotonating of an acylpalladium(II) complex and according to our calculations, any mechanism involving this step, has an energy barrier higher than that of the rate-determining step. We propose a new mechanism for the insertion in which proton transfer to Pd is simultaneous with an inner-sphere attack of the alkoxide ligand (OCH3) at the carbon atom of the palladium-bound carbonyl group (new Meisenheimer intermediate). Considering solvent effects, the activation energies of the two mechanisms and other contingent mechanisms were calculated and compared with each other and the experimental results.
APA, Harvard, Vancouver, ISO, and other styles
3

Lou, Zhaoyang, Yingqi Cui, Mingli Yang, and Jun Chen. "The mechanism of 2,4,6-trinitrotoluene detection with amino acid-capped quantum dots: a density functional theory study." RSC Advances 5, no. 60 (2015): 48406–12. http://dx.doi.org/10.1039/c5ra07088k.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Robertazzi, Arturo, Alessandra Magistrato, Paul de Hoog, Paolo Carloni, and Jan Reedijk. "Density Functional Theory Studies on Copper Phenanthroline Complexes." Inorganic Chemistry 46, no. 15 (July 2007): 5873–81. http://dx.doi.org/10.1021/ic0618908.

Full text
APA, Harvard, Vancouver, ISO, and other styles
5

Senthilkumar, Lakshmipathi, Palanivel Umadevi, Kumaranathapuram Natarajan Sweety Nithya, and Ponmalai Kolandaivel. "Density functional theory investigation of cocaine water complexes." Journal of Molecular Modeling 19, no. 8 (May 18, 2013): 3411–25. http://dx.doi.org/10.1007/s00894-013-1866-0.

Full text
APA, Harvard, Vancouver, ISO, and other styles
6

Mortensen, Sara R., and Kasper P. Kepp. "Spin Propensities of Octahedral Complexes From Density Functional Theory." Journal of Physical Chemistry A 119, no. 17 (April 17, 2015): 4041–50. http://dx.doi.org/10.1021/acs.jpca.5b01626.

Full text
APA, Harvard, Vancouver, ISO, and other styles
7

Bühl, Michael, and Hendrik Kabrede. "Geometries of Transition-Metal Complexes from Density-Functional Theory." Journal of Chemical Theory and Computation 2, no. 5 (June 30, 2006): 1282–90. http://dx.doi.org/10.1021/ct6001187.

Full text
APA, Harvard, Vancouver, ISO, and other styles
8

Santillán-Vargas, Hilda, José-Zeferino Ramírez, Jorge Garza, and Rubicelia Vargas. "Density-functional-theory study of α-cyclodextrin inclusion complexes." International Journal of Quantum Chemistry 112, no. 22 (July 12, 2012): 3587–93. http://dx.doi.org/10.1002/qua.24225.

Full text
APA, Harvard, Vancouver, ISO, and other styles
9

Vasilchenko, Alexander A. "Density functional theory of two-dimensional electron–hole complexes." Modern Physics Letters B 33, no. 12 (April 30, 2019): 1950152. http://dx.doi.org/10.1142/s0217984919501525.

Full text
Abstract:
The energy of the two-dimensional electron–hole complex has been calculated in the framework of the density functional theory. We show that the energy of a direct two-dimensional exciton, without taking into consideration the exchange–correlation interaction, is very different from the exact value. We find that the number of particles in the indirect electron–hole complexes decreases with increasing interlayer distance in a strong magnetic field.
APA, Harvard, Vancouver, ISO, and other styles
10

Conradie, J. "Density functional theory calculations of Rh-β-diketonato complexes." Dalton Transactions 44, no. 4 (2015): 1503–15. http://dx.doi.org/10.1039/c4dt02268h.

Full text
APA, Harvard, Vancouver, ISO, and other styles
More sources

Dissertations / Theses on the topic "Meisenheimer complexes: Density functional theory"

1

Schory, David Henry. "Quantum Chemical Investigations of Nucleophilic Aromatic Substitution Reactions and Acid Dissociations of Aliphatic Carboxylic Acids." Wright State University / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=wright1253480264.

Full text
APA, Harvard, Vancouver, ISO, and other styles
2

Esplugas, Ricardo Oliveira. "Density functional theory and time-dependent density functional theory studies of copper and silver cation complexes." Thesis, University of Sussex, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.496931.

Full text
Abstract:
A particular emphasis of this thesis has been to provide insight into the underlying stability of these complexes and hence interpret experimental data, and to establish the development of solvation shell structure and its effect on reactivity and excited states. Energy decomposition analysis, fragment analysis and charge analysis has been used throughout to provide deeper insight into the nature of the bonding in these complexes. This has also been used successfully to explain observed preferential stability and dissociative loss products.
APA, Harvard, Vancouver, ISO, and other styles
3

Ke, Hongwei. "Density functional theory studies on glycine conformers and glycine-water complexes /." View abstract or full-text, 2009. http://library.ust.hk/cgi/db/thesis.pl?CHEM%202009%20KE.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Paget, Veronica J. "The modelling of transition metal centres using molecular mechanics and density functional theory." Thesis, University of Bath, 1996. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.320428.

Full text
APA, Harvard, Vancouver, ISO, and other styles
5

Dang, Li. "Density functional theory studies of copper(I) mediated borylation and carboxylation reactions /." View abstract or full-text, 2010. http://library.ust.hk/cgi/db/thesis.pl?CHEM%202010%20DANG.

Full text
APA, Harvard, Vancouver, ISO, and other styles
6

Galstyan, Artur [Verfasser]. "Accurate redox potentials of transition metal complexes calculated using density functional theory and electrostatics / Artur Galstyan." Berlin : Freie Universität Berlin, 2008. http://d-nb.info/1023261499/34.

Full text
APA, Harvard, Vancouver, ISO, and other styles
7

Brett, Constance M. "Investigation of the structure and bonding of metal complexes through the use of density functional theory." Connect to this title online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1118688725.

Full text
Abstract:
Thesis (Ph. D.)--Ohio State University, 2005.
Title from first page of PDF file. Document formatted into pages; contains xxxi, 309 p.; also includes graphics Includes bibliographical references. Available online via OhioLINK's ETD Center
APA, Harvard, Vancouver, ISO, and other styles
8

Durivage, Jason Curtis. "Ligand Effects on Metal-Metal Bonding: Photoelectron Spectroscopy and Electronic Structure Calculations of Dimetal Paddlewheel Complexes." Diss., The University of Arizona, 2011. http://hdl.handle.net/10150/145427.

Full text
Abstract:
Paddlewheel complexes are molecules in which two interacting metal atoms are bridged by four chelating ligands. This class of complexes has a large range of electronic variability while keeping a rigid geometric structure. This variability has led to their use as catalysts, strong reductants, anti-tumor agents, and electron transfer agents. This dissertation examines the effects of changing both the dimetal core and the surrounding ligands on the electronic structure properties of the paddlewheel complexes. Examination of Bi₂(O₂CCF₃)₄, a p-orbital dimetal paddlewheel complex, provided a way to probe the orbitals that are important in metal-ligand σ bonding. The b(1g) and b(2u) ligand orbitals of Bi₂(O₂CCF₃)₄ have no dimetal orbital counterpart, unlike the case of the more familiar d-orbital dimetal paddlewheel complexes such as Mo₂(O₂CCF₃)₄. This had the effect of destabilizing these ligand orbitals compared to d-orbital paddlewheel complexes. The ligand a1g orbital in Bi₂(O₂CCF₃)₄ was also destabilized due to nodal differences in the dimetal σ orbital. The unusual coincidence of Mo-Mo σ and π ionization bands is due to a greater amount of ligand character in the Mo-Mo σ orbital compared to its ditungsten analogue, which has separate ionization bands for the σ and π bonds. A series of p-substituted dimolybdenum tetrabenzoate complexes was synthesized and studied by photoelectron spectroscopy in order to further examine the delocalization of electron density from the metals to the ligands in these complexes. A 0.89 eV shift in the δ ionization band was observed from Mo₂(O₂CPh-p-OMe) ₄ and Mo₂(O₂CPh-p-CF₃)₄. Overlap effects are the major factor causing the shift in the δ bond ionization, as the calculated charges on the molybdenum and oxygen atoms did not vary significantly on change of substituent. Molybdenum and tungsten guanidinate paddlewheel complexes have promise as good reducing agents due to their extremely low ionization energies. The solubility of the complexes poses a problem for their widespread adoption for use as reducing agents. Alkyl substituents were added to the complexes to increase their solubility. W₂(TEhpp)₄ was observed to have the lowest ionization energy at 3.71 eV (vertical ionization) and 3.40 eV (onset ionization) of any molecule yet prepared.
APA, Harvard, Vancouver, ISO, and other styles
9

Collins, Clare R. "The chemistry and structure of surface complexes of Cd'2'+,Hg'2'+,Sr'2'+, and Zn'2'+ on goethite : insights from density functional theory and EXAFS spectroscopy." Thesis, University of Bristol, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.388020.

Full text
APA, Harvard, Vancouver, ISO, and other styles
10

Dain, Ryan P. "Investigation of gas-phase metal ion complexes using infrared multiple photon dissociation spectroscopy and density functional theory calculations." Thesis, Wichita State University, 2010. http://hdl.handle.net/10057/3300.

Full text
Abstract:
A combination of theoretical chemistry and “action” spectroscopy has become the most used tool for the exploration of gas-phase molecular ions. In this study, density functional theory (DFT) calculations were used to test the validity of conclusions drawn from the results of a matrix-isolation infrared (MI-IR) experiment and develop a modeling method that could be used for metal-coordinating chlorate ion pairs. That modeling method was then used in comparison with experimental infrared multiple photon dissociation (IRMPD) spectroscopy to determine the structures of metal-chlorate anions. In addition to structural information, the effect of the modeling method on spectral correlation was also investigated.
Thesis (M.S.)--Wichita State University, College of Liberal Arts and Sciences, Dept. of Chemistry
APA, Harvard, Vancouver, ISO, and other styles
More sources

Book chapters on the topic "Meisenheimer complexes: Density functional theory"

1

Kuznetsov, Aleksey E. "9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible?" In Density Functional Theory, edited by Ponnadurai Ramasami, 135–46. Berlin, Boston: De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-009.

Full text
APA, Harvard, Vancouver, ISO, and other styles
2

Bérces, Attila, and Tom Ziegler. "Application of density functional theory to the calculation of force fields and vibrational frequencies of transition metal complexes." In Density Functional Theory III, 41–85. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/3-540-61132-0_2.

Full text
APA, Harvard, Vancouver, ISO, and other styles
3

Rosa, Angela, Giampaolo Ricciardi, Oleg Gritsenko, and Evert Jan Baerends. "Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory." In Principles and Applications of Density Functional Theory in Inorganic Chemistry I, 49–116. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/b97937.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Autschbach, Jochen. "The Calculation of NMR Parameters in Transition Metal Complexes." In Principles and Applications of Density Functional Theory in Inorganic Chemistry I, 1–48. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/b97936.

Full text
APA, Harvard, Vancouver, ISO, and other styles
5

Govind, Niranjan, and Wibe A. de Jong. "Simulating Cl K-edge X-ray absorption spectroscopy in MCl6 2- (M = U, Np, Pu) complexes and UOCl5 - using time-dependent density functional theory." In Highlights in Theoretical Chemistry, 247–53. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-662-47051-0_22.

Full text
APA, Harvard, Vancouver, ISO, and other styles
6

De, Susmita, and Eluvathingal Jemmis. "Application of Density Functional Theory in Organometallic Complexes." In Chemical Reactivity Theory. CRC Press, 2009. http://dx.doi.org/10.1201/9781420065442.ch14.

Full text
APA, Harvard, Vancouver, ISO, and other styles
7

Kumar, Rakesh, and Sangeeta Obrai. "Quantum Computational Chemistry: Modeling and Calculation of S-Block Metal Ion Complexes." In Density Functional Theory Calculations [Working Title]. IntechOpen, 2020. http://dx.doi.org/10.5772/intechopen.90531.

Full text
APA, Harvard, Vancouver, ISO, and other styles
8

Pederson, Mark R., and Tunna Baruah. "Molecular Polarizabilities from Density-Functional Theory: From Small Molecules to Light Harvesting Complexes." In In the Frontiers of Computational Science, 156–67. CRC Press, 2005. http://dx.doi.org/10.1201/b12167-18.

Full text
APA, Harvard, Vancouver, ISO, and other styles
9

Aamir Iqbal, Muhammad, Naila Ashraf, Wajeehah Shahid, Deeba Afzal, Faryal Idrees, and Raice Ahmad. "Fundamentals of Density Functional Theory: Recent Developments, Challenges and Future Horizons." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.99019.

Full text
Abstract:
Density Functional Theory (DFT) is a powerful and commonly employed quantum mechanical tool for investigating various aspects of matter. The research in this field ranges from the development of novel analytical approaches focused on the design of precise exchange-correlation functionals to the use of this technique to predict the molecular and electronic configuration of atoms, molecules, complexes, and solids in both gas and solution phases. The history to DFT’s success is the quest for the exchange-correlation functional, which utilizes density to represent advanced many-body phenomena inside one element formalism. If a precise exchange-correlation functional is applied, it may correctly describe the quantum nature of matter. The estimated character of the exchange-correlation functional is the basis for DFT implementation success or failure. Hohenberg-Kohn established that every characteristic of a system in ground state is a unique functional of its density, laying the foundation for DFT, which is being utilized to explore the novelty of materials. This chapter is aimed to present an overview of DFT by explaining the theoretical background, commonly used approximations as well as their recent developments and challenges faced along-with new horizons.
APA, Harvard, Vancouver, ISO, and other styles
10

Toraishi, T., T. Tsuneda, and S. Tanaka. "Mechanisms of Energy Transfer Luminescence of Lanthanide Complexes: A Time-Dependent Density Functional Theory Study." In Recent Progress in Computational Sciences and Engineering, 547–50. CRC Press, 2019. http://dx.doi.org/10.1201/9780429070655-130.

Full text
APA, Harvard, Vancouver, ISO, and other styles

Conference papers on the topic "Meisenheimer complexes: Density functional theory"

1

Aiga, Fumihiko, Hiroki Iwanaga, Akio Amano, Theodore E. Simos, and George Maroulis. "Density Functional Theory Investigation of Eu(III) Complexes for Fluorescence Compounds." In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836063.

Full text
APA, Harvard, Vancouver, ISO, and other styles
2

Huang, L., S. G. Lambrakos, A. Shabaev, L. Massa, and C. Yapijakis. "THz absorption spectra and stability of Fe water complexes calculated by density functional theory." In SPIE Defense, Security, and Sensing, edited by Tuan Vo-Dinh, Robert A. Lieberman, and Günter G. Gauglitz. SPIE, 2013. http://dx.doi.org/10.1117/12.2014652.

Full text
APA, Harvard, Vancouver, ISO, and other styles
3

Mancini, Ines, Andrea Defant, and Costantino Tomasi. "A Joint Study on Juglone Metal Complexes by Infrared Spectroscopy and Density Functional Theory Calculations." In The 17th International Electronic Conference on Synthetic Organic Chemistry. Basel, Switzerland: MDPI, 2013. http://dx.doi.org/10.3390/ecsoc-17-e005.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Jeanvoine, Y., F. Bohr, and M. F. Ruiz-López. "Study of some hydrogen bonded complexes in polar media using density functional theory and SCRF calculations." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47870.

Full text
APA, Harvard, Vancouver, ISO, and other styles
5

Huang, L., S. G. Lambrakos, A. Shabaev, and L. Massa. "Calculation of vibrational and electronic excited state absorption spectra of arsenic-water complexes using density functional theory." In SPIE Defense + Security, edited by Miguel Velez-Reyes and David W. Messinger. SPIE, 2016. http://dx.doi.org/10.1117/12.2222592.

Full text
APA, Harvard, Vancouver, ISO, and other styles
6

Solis-Calero, C., PA Morais, FF Maia Jr, VN Freire, and HF Carvalho. "Explaining SARS-CoV-2 3CL Mpro binding to peptidyl Michael acceptor and a ketone-based inhibitors using Molecular fractionation with conjugate caps method." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020185.

Full text
Abstract:
The main protease SARS-CoV-2 3CL Mpro (3CL-Mpro) is an attractive target for developing antiviral inhibitors due to its essential role in processing the polyproteins translated from viral coronavirus RNA. In this work, it was obtained non-covalent complexes of this protease with two distinct ligands, a peptidyl Michael acceptor (N3) and a ketone-based compound (V2M). The complexes were modeled from processed crystallographic data (PDB id: 6LU7 and 6XHM respectively) using combined quantum mechanics/molecular mechanics (QM/MM) calculations. The QM region was treated at the PBE-def2-SV(P) level, while the Amber-ff19SB force field was used to describe the MM region. The obtained models were used to perform calculations for describing the protease/ligand binding, based in the framework of the Density Functional Theory (DFT) and within the Molecular Fractionation with Conjugated Caps (MFCC) scheme. Our results have shown values for the total interaction energies of -111.84 and -111.64 kcal mol-1 having as ligands a N3 and V2M, respectively. Most importantly, it was possible to assess the relative individual amino acid energy contribution for the binding of both ligands considering residues around them up to 10 Å of radial distance. Residues Gln189, Met165, Glu166, His164, and Asn142 were identified as main interacting amino acid residues for both complexes, being their negative interaction energy contributions higher than -5.0 kcal mol-1. In the case of 3CL-Mpro/ V2M complex, we should add His41, Ser144, and Cys145 as main contributing residues. Our data also have shown that interactions of type π-amide, π-alkyl and alkyl-alkyl and carbon hydrogen bonds should be also considered in order to explain the binding of 3CL-Mpro with the selected inhibitors. Our results also determined that the carbonyl-L-leucinamide scaffold of both inhibitors is its main determinant of binding with a contribution to the energy of interaction of 54.51 and 50.69 kcal mol-1 for N3 and V2M, respectively.
APA, Harvard, Vancouver, ISO, and other styles
7

Barrionuevo, Manoel V. F., Yuri Dezotti, Rafael Añez, Wdeson Pereira Barros, and Miguel A. San-Miguel. "Structural, Electronic, Magnetic and Adsorption Study of a Cu–3,4–Hpvb MOF." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202034.

Full text
Abstract:
Herein, we present a theoretical study of a proposed metal-organic framework (MOF) based on Cu complexes of 3{2-(4-pyridinyl)vinylbenzoic} acid (3,4–Hpvb), which belongs to a monoclinic crystal symmetry system of type P121/c1. By using periodic boundary conditions (PBC) within the density functional theory (DFT) framework, as well as through the density of states (DOS) analysis, we suggest that thanks to the metal center, the bulk material has a magnetic character of about 2.27 μB/cell. All the coordinated atoms presented a slight magnetization character, and more interestingly, the carboxylic carbon from the acid groups is also influenced by the partial magnetization of its oxygen atom, which coordinates to the metal center. Yet for the adsorption studies, we show that the adsorption of a monoatomic gas as Ar tends to present little to no polarization of the MOF’s organic structure, and there is a decrease of the adsorption energy as more Ar atoms are added to the pore. Also, for CO2 the adsorption energy tends to decrease from 1 to 2 molecules but increase as the pore is populated with 3 to 4 molecules, causing a significant polarization of the MOF’s structure. Finally, we investigated the adsorption of dimethylformamide (DMF), which caused an expressive polarization of the MOF’s structure, and showed a strong interaction with the MOF, with increasing strength from 1 to 4 molecules.
APA, Harvard, Vancouver, ISO, and other styles
You might also be interested in the extended bibliographies on the topic 'Meisenheimer complexes: Density functional theory' for particular source types:
Journal articles Dissertations / Theses
We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!

To the bibliography