Effect of solvent on shielding tensor and coupling constant calculations of platinum (iii) dinuclear complexes via ab initio molecular dynamics

• Grant number: 18/07308-4
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: June 01, 2018
• End date: September 30, 2021
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Lucas Colucci Ducati
• Grantee: Patrick Rodrigues Batista
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Water Solvent effect on NMR spectroscopy parameters by ab initio molecular dynamics is proposed. Previous studies in the literature suggest the explicit solvation is necessary in order to describe the solute-solvent system, and to obtain a more realistic description of experimental conditions with high accuracy of theoretical NMR values. The solvent effect (water) coordination on the shielding tensor/chemical shift and on the indirect spin-spin (J) coupling constants of the Pt(III) dinuclear complexes, precursors of the Magnum salts, will be evaluated. These complexes exist in equilibrium regime in aqueous medium, requiring the use of explicit solvation and a description of the solute-solvent system dynamically. The theoretical values of the magnetic parameters with static geometries at the DFT level, including an implicit solvent effect and relativistic correction hamiltonian, overestimate the experimental values by 80% for the diaquo compounds, for example. Kohn-Sham (KS) Car-Parrinello (CPMD) molecular dynamics and hybrid KS calculations of magnetic properties, including explicit and implicit solvent effect, will be used in order to obtain high accurate values, allowing to probe the solvent effect on NMR properties.

Scientific publications

(9)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

KONZEN, R. A.; BATISTA, P. R.; DUCATI, L. C.; SOUZA, T. E. A.; CAVALCANTE, L. C.; SANTOS, C. E.; BASSETTI, F. J.; RODRIGUES, P. C.; CORAL, L. A.. New insights into bisphenol A removal from water applying experimental and theoretical studies. Desalination and Water Treatment, v. 227, p. 238-249, JUL 2021. (17/17750-3, 18/07308-4)

DIAS, MARIANA A.; BATISTA, PATRICK R.; DUCATI, LUCAS C.; MONTAGNER, CASSIANA C.. Insights into sorption and molecular transport of atrazine, testosterone, and progesterone onto polyamide microplastics in different aquatic matrices. Chemosphere, v. 318, p. 10-pg., 2023-02-01. (18/21733-0, 14/50951-4, 17/17750-3, 20/10246-0, 15/18790-3, 08/57808-1, 18/07308-4)

CUESTA CALVO, PAULO VICTOR; BATISTA, PATRICK RODRIGUES; DE OLIVEIRA SILVA, RENAN RODRIGUES; CONVERTI, ATTILIO; AL ARNI, SALEH; SOLISIO, CARLO; DUCATI, LUCAS C.; ALVES PALMA, MAURI SERGIO. Flow Synthesis of 2-[Methyl(pyridin-2-yl)amino]ethanol: An Experimental and Computational Study. CHEMICAL ENGINEERING & TECHNOLOGY, v. 44, n. 2, DEC 2020. (18/07308-4, 17/12830-9, 18/26717-2, 20/10246-0, 18/01478-5, 17/17750-3)

VALENCA, J.; OLIVATO, PAULO R.; RODRIGUES, DANIEL N. S.; BATISTA, PATRICK R.; DUCATI, LUCAS C.; DAL COLLE, MAURIZIO. Conformational analysis and electronic interactions of some 2-[2 `-(4 `-sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2-[2 `-(phenylselanyl)-acetyl]-5-methylfuran. Journal of Molecular Structure, v. 1225, FEB 5 2021. (17/17750-3, 16/21676-0, 18/07308-4)

BATISTA, PATRICK R.; DUCATI, LUCAS C.; AUTSCHBACH, JOCHEN. Solvent effect on the Pt-195 NMR properties in pyridonate-bridged Pt-III dinuclear complex derivatives investigated by ab initio molecular dynamics and localized orbital analysis. Physical Chemistry Chemical Physics, v. 23, n. 22, p. 12864-12880, JUN 2 2021. (17/17750-3, 18/07308-4)

MOURA, REBECA G. G.; BATISTA, PATRICK R. R.; DUCATI, LUCAS C. C.; YAMAGUCHI, LYDIA F. F.; MARZORATI, LILIANA. An unexpected isomerisation of Isoquinuclidines. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, v. N/A, p. 8-pg., 2023-05-31. (18/07308-4)

BATISTA, PATRICK R.; KARAS, LUCAS J.; VIESSER, RENAN V.; DE OLIVEIRA, CYNTHIA C.; GONCALVES, MARCOS B.; TORMENA, CLAUDIO F.; RITTNER, ROBERTO; DUCATI, LUCAS C.; DE OLIVEIRA, PAULO R.. Dealing with Hydrogen Bonding on the Conformational Preference of 1,3-Aminopropanols: Experimental and Molecular Dynamics Approaches. Journal of Physical Chemistry A, v. 123, n. 40, p. 8583-8594, OCT 10 2019. (17/20890-1, 17/17750-3, 15/08541-6, 14/25903-6, 18/07308-4)

BATISTA, PATRICK R.; PENNA, TATIANA C.; DUCATI, LUCAS C.; CORRERA, THIAGO C.. p-Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics. Physical Chemistry Chemical Physics, v. 23, n. 35, AUG 2021. (17/20262-0, 20/10246-0, 19/25634-9, 18/07308-4, 15/08539-1, 14/15962-5)

RODRIGUES-OLIVEIRA, ANDRE F.; BATISTA, PATRICK R.; DUCATI, LUCAS C.; CORRERA, THIAGO C.. Analyzing the N-H+center dot center dot center dot pi interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCl, and NBO. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 8, JUL 14 2020. (19/25634-9, 14/15962-5, 15/08539-1, 18/07308-4)

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

BATISTA, Patrick Rodrigues. Solvent effect on the shielding tensor and coupling constant calculations of platinum(III) dinuclear complexes investigated by ab initio molecular dynamic. 2022. Doctoral Thesis - Universidade de São Paulo (USP). Conjunto das Químicas (IQ e FCF) (CQ/DBDCQ) São Paulo.