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

Author: Grafiati

Published: 4 June 2021

Last updated: 12 February 2022

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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11

Mohammadnejad, Sima, John L. Provis, and Jannie S. J. van Deventer. "Computational modelling of gold complexes using density functional theory." Computational and Theoretical Chemistry 1073 (December 2015): 45–54. http://dx.doi.org/10.1016/j.comptc.2015.09.005.

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12

Song, Ming-Xing, Zhao-Min Hao, Zhi-Jian Wu, Shu-Yan Song, Liang Zhou, Rui-Ping Deng, and Hong-Jie Zhang. "Density functional theory and time-dependent density functional theory study on a series of iridium complexes with tetraphenylimidodiphosphinate ligand." Journal of Physical Organic Chemistry 26, no. 10 (July 22, 2013): 840–48. http://dx.doi.org/10.1002/poc.3179.

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13

Fabiano, E., L. A. Constantin, and F. Della Sala. "Wave Function and Density Functional Theory Studies of Dihydrogen Complexes." Journal of Chemical Theory and Computation 10, no. 8 (July 9, 2014): 3151–62. http://dx.doi.org/10.1021/ct500350n.

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14

Vukovic, Sinisa, Benjamin P. Hay, and Vyacheslav S. Bryantsev. "Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory." Inorganic Chemistry 54, no. 8 (April 2, 2015): 3995–4001. http://dx.doi.org/10.1021/acs.inorgchem.5b00264.

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15

Garino, Claudio, and Luca Salassa. "The photochemistry of transition metal complexes using density functional theory." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 371, no. 1995 (July 28, 2013): 20120134. http://dx.doi.org/10.1098/rsta.2012.0134.

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The use of density functional theory (DFT) and time-dependent DFT (TD-DFT) to study the photochemistry of metal complexes is becoming increasingly important among chemists. Computational methods provide unique information on the electronic nature of excited states and their atomic structure, integrating spectroscopy observations on transient species and excited-state dynamics. In this contribution, we present an overview on photochemically active transition metal complexes investigated by DFT. In particular, we discuss a representative range of systems studied up to now, which include CO- and NO-releasing inorganic and organometallic complexes, haem and haem-like complexes dissociating small diatomic molecules, photoactive anti-cancer Pt and Ru complexes, Ru polypyridyls and diphosphino Pt derivatives.

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16

Kannemann, Felix O., and Axel D. Becke. "van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes." Journal of Chemical Theory and Computation 6, no. 4 (March 26, 2010): 1081–88. http://dx.doi.org/10.1021/ct900699r.

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17

Bensberg, Moritz, and Johannes Neugebauer. "Density functional theory based embedding approaches for transition-metal complexes." Physical Chemistry Chemical Physics 22, no. 45 (2020): 26093–103. http://dx.doi.org/10.1039/d0cp05188h.

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18

Li, Xiao-Long, Juan Luo, Ying-Wu Lin, Li-Fu Liao, and Chang-Ming Nie. "Density functional theory investigation of nonsymmetrically substituted uranyl–salophen complexes." Journal of Radioanalytical and Nuclear Chemistry 307, no. 1 (July 30, 2015): 407–17. http://dx.doi.org/10.1007/s10967-015-4326-8.

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19

Kwon, Kideok D., Keith Refson, and Garrison Sposito. "Zinc surface complexes on birnessite: A density functional theory study." Geochimica et Cosmochimica Acta 73, no. 5 (March 2009): 1273–84. http://dx.doi.org/10.1016/j.gca.2008.11.033.

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20

Hassan, Walid M. I., Ehab M. Zayed, Asmaa K. Elkholy, H. Moustafa, and Gehad G. Mohamed. "Spectroscopic and density functional theory investigation of novel Schiff base complexes." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 103 (February 2013): 378–87. http://dx.doi.org/10.1016/j.saa.2012.10.058.

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21

Matioszek, Dimitri, Nathalie Saffon, Jean-Marc Sotiropoulos, Karinne Miqueu, Annie Castel, and Jean Escudié. "Bis(amidinato)germylenerhodium Complexes: Synthesis, Structure, and Density Functional Theory Calculations." Inorganic Chemistry 51, no. 21 (October 22, 2012): 11716–21. http://dx.doi.org/10.1021/ic3016194.

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22

Ben Said, Ridha, Khansaa Hussein, Bahoueddine Tangour, Sylviane Sabo-Etienne, and Jean-Claude Barthelat. "A density functional theory study of dinitrogen bonding in ruthenium complexes." Journal of Organometallic Chemistry 673, no. 1-2 (April 2003): 56–66. http://dx.doi.org/10.1016/s0022-328x(03)00157-8.

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23

Rudberg, Elias, Paweł Sałek, Zilvinas Rinkevicius, and Hans Ågren. "Heisenberg Exchange in Dinuclear Manganese Complexes: A Density Functional Theory Study." Journal of Chemical Theory and Computation 2, no. 4 (May 3, 2006): 981–89. http://dx.doi.org/10.1021/ct050325b.

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24

Briggs, Edward A., and Nicholas A. Besley. "Modelling excited states of weakly bound complexes with density functional theory." Phys. Chem. Chem. Phys. 16, no. 28 (2014): 14455–62. http://dx.doi.org/10.1039/c3cp55361b.

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25

Waller, Mark P., Heiko Braun, Nils Hojdis, and Michael Bühl. "Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory." Journal of Chemical Theory and Computation 3, no. 6 (October 19, 2007): 2234–42. http://dx.doi.org/10.1021/ct700178y.

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26

Bühl, Michael, Christoph Reimann, Dimitrios A. Pantazis, Thomas Bredow, and Frank Neese. "Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory." Journal of Chemical Theory and Computation 4, no. 9 (August 22, 2008): 1449–59. http://dx.doi.org/10.1021/ct800172j.

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27

Prestianni, Antonio, Laurent Joubert, Alexandre Chagnes, Gérard Cote, and Carlo Adamo. "A density functional theory study of uranium(vi) nitrate monoamide complexes." Physical Chemistry Chemical Physics 13, no. 43 (2011): 19371. http://dx.doi.org/10.1039/c1cp22320h.

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28

Pan, Qing-Jiang, Yong-Ming Wang, Run-Xue Wang, Hong-Yue Wu, Weiting Yang, Zhong-Ming Sun, and Hong-Xing Zhang. "Bisactinyl halogenated complexes: relativistic density functional theory calculation and experimental synthesis." RSC Adv. 3, no. 5 (2013): 1572–82. http://dx.doi.org/10.1039/c2ra21370b.

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29

Ganesan, M., and S. Paranthaman. "Dispersion-corrected density functional theory studies on glycolic acid-metal complexes." Журнал структурной химии 62, no. 8 (2021): 1251–69. http://dx.doi.org/10.26902/jsc_id78515.

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The structure and metal complexation studies using dispersion-corrected density functional theory methods are performed for four stable glycolic acid conformers named SSC, GAC, SAC, and AAT. The condensed Fukui functions are calculated to study the favourable reactive site for metal binding on the glycolic acid conformers. The interaction of alkali metal ions (Na+, K+) with different binding sites (carboxyl, hydroxyl oxygen) of the glycolic acid conformers in the gas phase is investigated at the same level of theory. Our calculations show that the order of stability changes into SSC > AAT > GAC = SAC due to the binding of the metal ion. The relative energy values indicate that the AAT conformer is more stable than the GAC and SAC conformers. This occurs when a metal ion (Na+, K+) is bound with the carboxyl oxygen atom of glycolic acid. The QTAIM, RDG, NCI, ELF, LOL, and NBO analysis are employed in this work to understand the strength of intra- and intermolecular interactions in the glycolic acid metal complexes.

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30

Ganesan, M., and S. Paranthaman. "DISPERSION-CORRECTED DENSITY FUNCTIONAL THEORY STUDIES ON GLYCOLIC ACID-METAL COMPLEXES." Journal of Structural Chemistry 62, no. 8 (August 2021): 1167–83. http://dx.doi.org/10.1134/s0022476621080023.

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31

Becke, Axel D., Alya A. Arabi, and Felix O. Kannemann. "Nonempirical density-functional theory for van der Waals interactions." Canadian Journal of Chemistry 88, no. 11 (November 2010): 1057–62. http://dx.doi.org/10.1139/v10-073.

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In previous work, Kannemann and Becke [ J. Chem. Theory Comput. 5, 719 (2009) and J. Chem. Theory Comput. 6, 1081 (2010) ] have demonstrated that the generalized gradient approximations (GGAs) of Perdew and Wang for exchange [Phys. Rev. B 33, 8800 (1986)] and Perdew, Burke, and Ernzerhof for correlation [Phys. Rev. Lett. 77, 3865 (1996)] , plus the dispersion density functional of Becke and Johnson [J. Chem. Phys. 127, 154108 (2007)] , comprise a nonempirical density-functional theory of high accuracy for thermochemistry and van der Waals complexes. The theory is nonempirical except for two universal cutoff parameters in the dispersion energy. Our calculations so far have been grid-based and have employed the local density approximation (LDA) for the orbitals. In this work, we employ orbitals from self-consistent GGA calculations using Gaussian basis sets. The results, on a benchmark set of 65 van der Waals complexes, are similar to our grid-based post-LDA results. This work sets the stage for van der Waals force computations and geometry optimizations.

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32

Anju, L. S., D. Aruldhas, I. Hubert Joe, and S. Balachandran. "Density functional theory, spectroscopic and hydrogen bonding analysis of fenoxycarb–water complexes." Journal of Molecular Structure 1201 (February 2020): 127201. http://dx.doi.org/10.1016/j.molstruc.2019.127201.

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33

Spencer, Liam P., Ping Yang, Brian L. Scott, Enrique R. Batista, and James M. Boncella. "Uranium(VI) Bis(imido) Chalcogenate Complexes: Synthesis and Density Functional Theory Analysis." Inorganic Chemistry 48, no. 6 (March 16, 2009): 2693–700. http://dx.doi.org/10.1021/ic802212m.

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34

Kraus, P., and I. Frank. "Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes: A Benchmark Study." Journal of Physical Chemistry A 122, no. 21 (May 11, 2018): 4894–901. http://dx.doi.org/10.1021/acs.jpca.8b03345.

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35

White, Rosemary E., and Timothy P. Hanusa. "Prediction of89Y NMR Chemical Shifts in Organometallic Complexes with Density Functional Theory." Organometallics 25, no. 23 (November 2006): 5621–30. http://dx.doi.org/10.1021/om060695y.

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36

Sharma, Manjula, Amit Pathania, Munish Sharma, and Neeraj Sharma. "Niobium(V)-2-Ethylphenoxide Complexes: Synthesis, Characterization and Density Functional Theory Calculations." Advanced Science, Engineering and Medicine 9, no. 3 (March 1, 2017): 247–53. http://dx.doi.org/10.1166/asem.2017.1982.

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37

Suzuki, Hidenori, and Chikatoshi Satoko. "Density functional theory study on magnetic interactions in the V3+dimer complexes." International Journal of Quantum Chemistry 113, no. 6 (March 21, 2012): 745–52. http://dx.doi.org/10.1002/qua.24067.

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38

Yu, Hai-Zhu, Can Li, Bai-Hua Chen, Chu-Ting Yang, Dongrui Wang, Yao Fu, Sheng Hu, and Zhimin Dang. "Promising density functional theory methods for predicting the structures of uranyl complexes." RSC Adv. 4, no. 91 (2014): 50261–70. http://dx.doi.org/10.1039/c4ra08264h.

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By examining the overall accuracy of different theoretical methods in predicting the U–X bond distances (of a series uranyl complexes), we found that both the global-hybrid meta-GGA functional of BB1K and the range-seperated LC-BLYP functional are fairly good (even better than the popular B3LYP method).

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39

Zhang, Guiling, Rulong Zhou, Yi Gao, and Xiao Cheng Zeng. "Silicon-Containing Multidecker Organometallic Complexes and Nanowires: A Density Functional Theory Study." Journal of Physical Chemistry Letters 3, no. 2 (January 3, 2012): 151–56. http://dx.doi.org/10.1021/jz201514h.

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40

Baciu, Cristina, Kyung-Bin Cho, and James W. Gauld. "Ring Complexes of S-Nitrosothiols with Cu+: A Density Functional Theory Study." European Journal of Mass Spectrometry 10, no. 6 (December 2004): 941–48. http://dx.doi.org/10.1255/ejms.698.

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41

Zhang, Jian-Po, Ying Wang, Jian-Bo Ma, Li Jin, Fang-Tong Liu, and Fu-Quan Bai. "Density functional theory investigation on iridium(iii) complexes for efficient blue electrophosphorescence." RSC Advances 8, no. 35 (2018): 19437–48. http://dx.doi.org/10.1039/c8ra02858c.

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The geometrical structures, electronic structures, optoelectronic properties and phosphorescence efficiencies of blue-emitting phosphors [Ir(fpmi)2(pyim)], [Ir(pyim)2(fpmi)], [Ir(fpmi)2(fptz)], [Ir(fpmi)2(pypz)] and [Ir(tfmppz)2(pyim)]), were investigated by DFT and TDDFT methods.

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42

Qi, Shi-Chao, Jun-ichiro Hayashi, and Lu Zhang. "Recent application of calculations of metal complexes based on density functional theory." RSC Advances 6, no. 81 (2016): 77375–95. http://dx.doi.org/10.1039/c6ra16168e.

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Recent application of density functional theory (DFT) for metal complexes is reviewed to show the achievements of DFT and the challenges for it, as well as the methods for selecting proper functionals.

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43

Rydberg, Patrik, and Lars Olsen. "The Accuracy of Geometries for Iron Porphyrin Complexes from Density Functional Theory†." Journal of Physical Chemistry A 113, no. 43 (October 29, 2009): 11949–53. http://dx.doi.org/10.1021/jp9035716.

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44

Gunawardana, K. G. S. H., and Xueyu Song. "Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory." Journal of Physical Chemistry B 119, no. 29 (December 22, 2014): 9160–66. http://dx.doi.org/10.1021/jp5090907.

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45

Peerannawar, Swarada R., and Shridhar P. Gejji. "Structure and spectral characteristics of diquat-cucurbituril complexes from density functional theory." Journal of Molecular Modeling 19, no. 11 (October 3, 2013): 5113–27. http://dx.doi.org/10.1007/s00894-013-1980-z.

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46

Waller, Mark P., and Michael Bühl. "Vibrational corrections to geometries of transition metal complexes from density functional theory." Journal of Computational Chemistry 28, no. 9 (March 1, 2007): 1531–37. http://dx.doi.org/10.1002/jcc.20678.

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47

Addicoat, Matthew A., Gregory F. Metha, and Tak W. Kee. "Density functional theory investigation of Cu(I)- and Cu(II)-curcumin complexes." Journal of Computational Chemistry 32, no. 3 (August 20, 2010): 429–38. http://dx.doi.org/10.1002/jcc.21631.

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48

Witte, Matthias, and Sonja Herres-Pawlis. "Relativistic effects at the Cu2O2 core – a density functional theory study." Phys. Chem. Chem. Phys. 19, no. 39 (2017): 26880–89. http://dx.doi.org/10.1039/c7cp04686c.

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49

Antony, Jens, Rebecca Sure, and Stefan Grimme. "Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics." Chemical Communications 51, no. 10 (2015): 1764–74. http://dx.doi.org/10.1039/c4cc06722c.

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A recently published theoretical approach employing a nondynamic structure model using dispersion-corrected density functional theory (DFT-D3) to calculate equilibrium free energies of association (Chem. – Eur. J., 2012, 18, 9955–9964) is illustrated by its application to eight supramolecular complexes.

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50

Huang, Bin, Cui Zhen Li, and Guo Ping Zhu. "Density Functional Theory and Time-Dependent Density-Functional Study of Positively Charged Alkali Metal Doped Stone Whale Defective Graphene Complexes." Asian Journal of Chemistry 27, no. 1 (2015): 129–33. http://dx.doi.org/10.14233/ajchem.2015.16811.

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