Citation: Xin CHE, Tao SONG, Yong LIU, Zhao-Ping HU, Jun GAO. Theoretical Study on the Effects of Spatial Structure of P Complexation Sites on the Soil Phosphorus Activation in Leonardite Humic Acid Complexes[J]. Chinese Journal of Structural Chemistry, ;2020, 39(2): 229-242. doi: 10.14102/j.cnki.0254–5861.2011–2439 shu

Theoretical Study on the Effects of Spatial Structure of P Complexation Sites on the Soil Phosphorus Activation in Leonardite Humic Acid Complexes

Xin CHE ^{a, b} ,
Tao SONG ^a ,
Yong LIU ^a ,
Zhao-Ping HU ^a,, ,
Jun GAO ^c

a.
Kingenta Ecological Engineering Group Co., Ltd./State Key Laboratory of Nutrition Resources Integrated Utilization, Linyi 276700, China
b.
Linyi Environmental Monitoring Station, Linyi 276000, China
c.
Huazhong Agricultural University, Wuhan 430000, China

Corresponding author: Zhao-Ping HU, amengyuping@126.com
Received Date: 5 May 2019
Accepted Date: 8 November 2019

Fund Project: the Key R&D project of Shandong Province 2016ZDJQ0701Huazhong Agricultural University Scientific and Technological Self-innovation Foundation 2015RC008

Figures(8)

Humic acid is an important active component in soil environment. The spatial structures of P complexation sites in humic acid complexes play an important role in soil phosphorus activation and fertilizer efficiency. To explore the effects of spatial structure, the three different coordination modes of iron-carboxyl in models were calculated by the ONIOM method available in the Gaussian09 package. The (U)B3LYP hybrid density functional was employed to optimize the configuration for the QM region, and the UFF force field was used to calculate for the MM region. The results show that the different spatial structures influence the soil phosphorus activation by affecting the electronic structure, Gibbs free energy and interaction energy of the models. And the effects are as follows: the unidentate structure model ⁶P-Fe-MHA-UD, the bidentate chelating structure model ⁶P-Fe-MHA-BD > the bidentate bridging structure model ⁵P-Fe-MHA-BD-BG. It can be known that, the fertilizer efficiency can be improved through increasing the proportion of the unidentate structure and the bidentate chelating structure in production engineering. The research provides a theoretical basis for further optimization of the production of humic acid phosphate fertilizer.
- leonardite humic acid,
- fertilizer efficiency,
- spatial structure,
- phosphorus activation,
- ONIOM method
1. [1]
  Wang, R. X.; Li, C. X. Environmental Friendly Humic Acid Phosphate Fertilizer. Chemistry Industry Press, Beijing 2009, p1−155.
2. [2]
  Wang, H. T.; Zhu, K.; Wei, X.; Liang, Y.; Lu, X. Y. Desorption enhancement of diesel by humic sodium and surfactants in loess soil. J. Saf. Environ. 2004, 4, 522−551.
3. [3]
  Thurman, E. M. Organic Geochemistry of Natural Waters. The Netherlands: Martinus Nijlof/Dr. W. Junk Publishers, Dordrecht 1985, p425−440.
4. [4]
  Orlov, D. S. Soil Humic Acids and General Theory of Humification. University Publishing House, Moscow 1990, p1−323.
5. [5]
  Tan, L. Q.; Wang, X. X.; Tan, X. L.; Mei, H. Y.; Chen, C. L.; Hayat, T.; Alsaedi, A.; Wen, T.; Lu, S. S.; Wang, X. K. Bonding properties of humic acid with attapulgite and its influence on U(Ⅵ) sorption. Chem. Geol. 2017, 464, 91−100. doi: 10.1016/j.chemgeo.2017.01.024
6. [6]
  Tan, L. Q.; Tan, X. L.; Mei, H. Y.; Ai, Y. J.; Sun, L.; Zhao, G. X.; Hayat, T.; Alsaedi, A.; Chen, C. L.; Wang, X. K. Coagulation behavior of humic acid in aqueous solutions containing Cs⁺, Sr²⁺ and Eu³⁺: DLS, EEM and MD simulations. Environ. Pollut. 2018, 236, 835−843. doi: 10.1016/j.envpol.2018.02.019
7. [7]
  Gerke, J. Orthophosphate and organic phosphate in the soil solution of four sandy soils in relation to pH: evidence for humic Fe(Al)-phosphate complexes. Commun. Soil Sci. Plant Anal. 1992, 23, 601−612. doi: 10.1080/00103629209368612
8. [8]
  Gerke, J.; Meyer, U.; Römer, W. Phosphate, Fe and Mn uptake of N₂ fixing red clover and ryegrass from oxisol as affected by P and model humic substances application. 1. Plant parameters and soil solution composition. Z. Pflanzenernaehr. Bodenkd. 1995, 158, 261−268. doi: 10.1002/jpln.19951580309
9. [9]
  Lu, R. K. Research progress on phosphorus transformation in soils. Processes in Soil Sci. 1990, 6, 1−5.
10. [10]
  Yang, L. L.; Li, J. H. Study on the transformation of applied P and the effect of manure on it in cinnamon soil. J. Agric. Univ. Hebei. 2001, 1, 21−23.
11. [11]
  Li, G. X.; Zhang, F. S. Solid Waste Composting and Organic Compound Fertilizer Production. Chemistry Industry Press, Beijing 2000, 47−55.
12. [12]
  Cheng, Y. L. Studies on Fertilizer-residue Effect after the Continuous Application of Organia Fertilizer and Phosphorus Fertilizer for 15 Years. Master Thesis, Shen Yang Agricultural University 2000, p1−37.
13. [13]
  Guo, D. C. Discussion on phosphate hydrolysis by humic acid. Scientia Agricultura Sinica 1978, 4, 55−61.
14. [14]
  Sinha, M. K. Organic-metallic phosphates. I. Interaction of phosphorus compounds with humic substances. Plant. Soil. 1971, 35, 471−484.
15. [15]
  Levesque, M. Contribution De l'acide fulvique et des complexes fulvo-métalliques a la nutrition minerale des plants. Can. J. Soil Sci. 1970, 50, 385−395. doi: 10.4141/cjss70-051
16. [16]
  Lobartini, J. C.; Tan, K. H. The nature of humic acid-apatite interaction products and their availability to plant growth. Commun. Soil Sci. Plant Anal. 1994, 25, 2355−2369. doi: 10.1080/00103629409369193
17. [17]
  Erro, J.; Baigorri, R.; Yvin, J. C.; Garcia-Mina, J. M. ³¹P NMR characterization and efficiency of new types of water-insoluble phosphate fertilizers to supply plant-available phosphorous in diverse soil types. J. Agric. Food Chem. 2011, 59, 1900−1908. doi: 10.1021/jf103962k
18. [18]
  Erro, J.; Urrutia, O.; Baigorri, R.; Aparicio-Tejo, P. M.; Ignacio, I.; Storino, F.; Mandado, M.; Yvin, J. C.; Garcia-Mina, J. M. Organic complexed superphosphates (CSP): physicochemical characterization and agronomical properties. J. Agric. Food Chem. 2012, 60, 2008−2017. doi: 10.1021/jf204821j
19. [19]
  Storino, F. Agronomical Characterization of Organo-metalphosphate Complexes. Master Thesis, Public University of Navarra 2010. p24−41.
20. [20]
  Trinchera, A.; Rea, E.; Rivera, C. M.; Marcuci, A. Evaluation of Phosphorous Availability in Relation to Humo-phosphate Fertilizer Application to Corn. ECU Press, Spain 2009, p56−59.
21. [21]
  Zabini, A. Development of CSP in Soya field trials in Paraguay-Brazil. Dongjin Press, Brazil 2011, p106−111.
22. [22]
  Gerke, J.; Hermann, R. Adsorption of orthophosphate to humic-Fe-complexes and to amorphous Fe-oxide. Z. Pflanzenemahr. Bodenkd 1992, 155, 233−236. doi: 10.1002/jpln.19921550313
23. [23]
  Gerke, J.; Jungk, A. Separation of phosphorus bound to organic matrices from inorganis phosphorus in alkaline soil extracts by ultrafiltration. Commun. Soil Sci. Plant Anal. 1991, 22, 1621−1630. doi: 10.1080/00103629109368523
24. [24]
  Urrutia, O.; Guardado, I.; Erro, J.; Mandado, M.; Garcia-Mina, J. M. Theoretical chemical characterization of phosphate-metal-humic complexes and relationships with their effects on both phosphorus soil fixation and phosphorus availability for plants. J. Sci. Food Agric. 2013, 93, 293−303. doi: 10.1002/jsfa.5756
25. [25]
  Franco-Zorrilla, J. M.; González, E.; Bustos, R.; Scaglia, F.; Leyva, A.; Paz-Ares, J. The transcriptional control of plant responses to phosphate limitation. J. Exp. Bot. 2004, 55, 285−293. doi: 10.1093/jxb/erh009
26. [26]
  Franco-Zorrilla, J. M.; Martín, A. C.; Leyva, A.; Paz-Ares, J. Interaction between phosphate-starvation, sugar and cytokinin signalling in arabidopsis and the roles of cytokinin receptors CRE1/AHK4 and AHK3. Plant Physiol. 2005, 138, 847−857. doi: 10.1104/pp.105.060517
27. [27]
  Franco-Zorrilla, J. M.; Valli, A.; Todesco, M.; Mateos, I.; Puga, M. I.; Rubio-Somoza, I.; Leyva, A.; Weigel, D.; García, J. A.; Paz-Ares, J. Target mimicry provides a new mechanism for regulation of microRNA activity. Nat. Genet. 2008, 39, 1033−1037.
28. [28]
  Guardado, I.; Urrutia, O.; Garcia-Mina, J. M. Some structural and electronic features of the interaction of phosphate with metalhumic complexes. J. Agric. Food Chem. 2008, 56, 1035−1042. doi: 10.1021/jf072641k
29. [29]
  Guardado, I.; Urrutia, O.; Garcia-Mina, J. M. A methodological approach for studying the chemical interaction between phosphorous and humic substances, in Martin-Neto, L; Milori, D. Lopes da Silva (eds. ): humic substances and soil and water environment. W. EMBRAPA Edit, S Carlos Brazil. 2004, 585−587.
30. [30]
  Guardado, I.; Urrutia, O.; Garcia-Mina, J. M. Methodological approach to the study of the formation and physicochemical properties of phosphate-metal-humic complexes in solution. J. Agric. Food Chem. 2005, 53, 8673−8678. doi: 10.1021/jf052031p
31. [31]
  Guardado, I.; Urrutia, O.; Garcia-Mina, J. M. Size distribution, complexing capacity and stability of phosphate-metal-humic complexes. J. Agric. Food Chem. 2007, 55, 408−413. doi: 10.1021/jf062894y
32. [32]
  Niederer, C.; Goss, K. U. Quantum chemical modeling of humic acid/air equilibrium partitioning of organic vapors. Environ. Sci. Technol. 2007, 41, 3646−3652. doi: 10.1021/es062501b
33. [33]
  Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A. Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc., Pittsburgh PA 2009, Gaussian 09, Revision D. 01.
34. [34]
  Dapprich, S.; Komáromi, I.; Byun, K. S.; Frisch, M. J. A new ONIOM implementation in Gaussian98. Part Ⅰ. The calculation of energies, gradients, vibrational frequencies and electric field derivatives. J. Mol. Struct. (Theochem. ) 1999, 462, 1−21.
35. [35]
  Becke, A. D. Density-functional thermochemistry. Ⅲ. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648−5652. doi: 10.1063/1.464913
36. [36]
  Che, X.; Gao, J.; Zhang, D. J.; Liu, C. B. How do the thiolate ligand and its relative position control the oxygen activation in the cysteine dioxygenase model. J. Phys. Chem. A 2012, 116, 5510−5517. doi: 10.1021/jp3001515
37. [37]
  Che, X.; Gao, J.; Liu, Y. J.; Liu, C. B. Metal vs. chalcogen competition in the catalytic mechanism of cysteine dioxygenase. J. Inorg. Biochem. 2013, 122, 1−7. doi: 10.1016/j.jinorgbio.2013.01.008
38. [38]
  Miertuš, S.; Scrocco, E.; Tomasi, J. Electrostatic interaction of a solute with a continuum – a direct utilization of abinitio molecular potentials for the prevision of solvent effects. Chem. Phys. 1981, 55, 117−129. doi: 10.1016/0301-0104(81)85090-2
39. [39]
  Hay, P. J.; Wadt, W. R. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J. Chem. Phys. 1985, 82, 299−310. doi: 10.1063/1.448975
40. [40]
  Schafer, A.; Huber, C.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. J. Chem. Phys. 1994, 100, 5829−5835. doi: 10.1063/1.467146
41. [41]
  Boys, S. F.; Bernardi, F. Calculation of the intensities of the vibrational components of the ammonia ultra-violet absorption bands. Mol. Phys. 1970, 19, 553−566. doi: 10.1080/00268977000101561
42. [42]
  Fukui, K. Role of frontier orbitalsin chemical reactions. Science 1982, 218, 747−754. doi: 10.1126/science.218.4574.747
43. [43]
  Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. UFF, a full periodic-table force-field for molecular mechanics and molecular-dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024−10035. doi: 10.1021/ja00051a040
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