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New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes

Grant number: 14/25770-6
Support type:Research Projects - Thematic Grants
Duration: November 01, 2015 - July 31, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal researcher:Carlos Roque Duarte Correia
Grantee:Carlos Roque Duarte Correia
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Assoc. researchers:Ana Flávia Nogueira ; Ataualpa Albert Carmo Braga ; Caio Costa Oliveira ; Daniela Barretto Barbosa Trivella ; Júlio Cezar Pastre ; Paulo Cesar Muniz de Lacerda Miranda
Associated grant(s):18/09665-9 - 16th International Congress of Quantum Chemistry, AR.EXT
Associated scholarship(s):22/03731-5 - Synthesis of new marinoquinoline derivatives with potential antimalarial activity, BP.DR
21/14403-6 - Applications of the enantioselective Heck-Matsuda reaction in the synthesis of enantiomerically enriched indolines: methodological development and applications, BP.DD
21/14298-8 - Enantioselective desymmetrization via Heck-Matsuda reactions: development of new methodologies and applications, BP.DD
+ associated scholarships 19/25657-9 - Radical arilations of endocyclic encarbamates by fotoredox: development of the new method, derivatization, and synthetic applications, BP.DR
19/02052-4 - Computational mechanistic studies of transition metal catalyzed functionalizations of alkenes: nonintuitive enantioselectivity induction modes applied on contiguos stereocenter formation and difunctionalizations., BP.PD
19/11337-2 - A bisdirectional enantioselective Heck-Matsuda reaction, BP.IC
19/04803-7 - Studies concerning the effect of a methylene spacer group in marinoquinolines: synthesis and biological evaluation, BP.IC
18/03143-0 - DEVELOPMENT OF NEW MARINOQUINOLINES AS ANTIMALARIAL AGENTS: DESIGN, SYNTHESIS AND BIOLOGICAL EVALUATION, BP.DR
18/16916-8 - Enantioselective and regioselective desymmetrizations directed by the substrate employing Heck-Matsuda reactions, BP.DD
18/08627-6 - Nickel catalyzed stereoselective C-C coupling reactions: design, evaluation of ligands, and synthetic applications, BP.PD
17/18238-4 - Catalytic C-H activation reactions: computational study aiming atom efficiency in CO2 fixation, BP.PD
18/00271-8 - Enantioselective Synthesis of Heterocylces via Intramolecular and Desymmetrizations Reacions Using Arenediazonium Salts, BP.PD
17/21494-2 - Synthesis of pharmacologically active compounds by the enantioselective Heck-Matsuda reaction and novel studies concerning the enantioselective acylation of cyclopentenes and cyclohexene compounds, BP.PD
18/02945-6 - Preliminar studies and development of the sequential intramolecular Heck-Matsuda reaction using carbon dioxide, BP.DD
17/11316-0 - Synthesis and evaluation of new marinoquinolines with potential antimalarial activity, BP.PD
17/18207-1 - Evaluating new palladium chiral catalysts and application in enantioselective Heck-Matsuda reaction development in new olefinic models: computational studies, BP.PD
16/18061-4 - Heck-Matsuda Arylation of Alkenyl Ethers and Derivatives: Expansion, Mechanistic Studies and Synthetic Applications of the Redox-Relay Strategy, BP.DR
16/21487-3 - Studies aiming at the enantioselective oxidative Heck reaction, BP.IC
16/00268-1 - New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes, BP.IC - associated scholarships

Abstract

Palladium-catalyzed cross-coupling reactions constitute an extremely useful and powerful class of reactions available for organic synthesis nowadays. Among these reactions involving aryl halides/tosylates/mesylates as one of the partner reagents, we could mention the following couplings: i) the Heck-Mizoroki reactions, with olefins, ii) the Negishi coupling, employing organozinc and organoaluminum reagents, iii) the Corriu-Kumada-Murashashi coupling, with Grignard reagents, iv) the Stille coupling, involving organostannes, v) the Suzuki-Miyaura coupling of organoboranes, vi) the Hiyama coupling, using organosilicon compounds, and vii) the Sonogashira coupling of terminal alkynes.Despite the reasonably large number of those coupling reactions, there is still plenty of chemical room for further development and applications of those processes in view of their broad scope. Several key features of these processes are still unclear or were not investigated in depth at all. Moreover, many of those reactions need more work to achieve a higher level of applicability in synthesis. Aiming at getting on the frontline of knowledge of these coupling reactions, we are proposing as goals of the present project, i) a deeper understanding of the mechanistic aspects of these processes promoted by Pd, in particular of those involving the Heck arylations using arenediazonium tetrafluoroborates (the Heck-Matsuda arylations), ii) a mild migration from homogeneous conditions of these coupling reactions to heterogeneous conditions, which prove themselves applicable to continuous flow, and iii) the development and application of the less-known couplings, with emphasis on C-H oxidative activation, such as the Fujiwara-Moritani reaction and the Tsutsui-Narasaka reactions to synthesize heterocyclic compounds. The project encompasses all three aspects mentioned above, posing as specific goals: 1) to expand the use of the cross-coupling methods catalyzed by palladium at the same time it investigates new frontiers, such as the chirality transfer in the Heck-Matsuda reactions (enantioselective Heck-Matsuda reactions employing arenediazonium salts) in batch as well as using reactions in flow, 2) new applications for the oxidative cross-couplings of aromatic systems, 3) the use of palladium for the construction of new functional organic materials, 4) the application of modern computational methods to study and elucidate the precise mechanism of these reactions catalyzed by palladium, 5) to evaluate the inhibition of the proteasome and other enzymatic targets aiming at neglected diseases and, 6) the development and application of new dyes for sensitized solar cells. (AU)

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Scientific publications (92)
(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)
KHALID, MUHAMMAD; ULLAH, MALIK AMAN; ADEEL, MUHAMMAD; KHAN, MUHAMMAD USMAN; TAHIR, UHAMMAD NAWAZ; CARMO BRAGA, ATAUALPA ALBERT. Synthesis, crystal structure analysis, spectral IR, UV-Vis, NMR assessments, electronic and nonlinear optical properties of potent quinoline based derivatives: Interplay of experimental and DFT study. JOURNAL OF SAUDI CHEMICAL SOCIETY, v. 23, n. 5, p. 546-560, . (14/25770-6, 15/01491-3)
MENEZES DA SILVA, VITOR H.; MORGON, NELSON H.; CORREIA, CARLOS R. D.; BRAGA, ATAUALPA A. C.. DFT perspective on the selectivity and mechanism of ligand-free Heck reaction involving allylic esters and arenediazonium salts. JOURNAL OF ORGANOMETALLIC CHEMISTRY, v. 896, p. 5-15, . (14/25770-6, 15/01491-3, 17/18207-1, 13/04813-6, 11/07895-8)
JAWARIA, RIFAT; HUSSAIN, MAZHAR; KHALID, MUHAMMAD; KHAN, MUHAMMAD USMAN; TAHIR, MUHAMMAD NAWAZ; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT; SHAFIQ, ZAHID. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: A DFT refine experimental study. Inorganica Chimica Acta, v. 486, p. 162-171, . (14/25770-6, 15/01491-3)
CURY, NATHALIA MORENO; CAPITAO, REBECA MONIQUE; BORGES DE ALMEIDA, RENAN DO CANTO; ARTICO, LEONARDO LUIS; CORREA, JULIANA RONCHI; SIMAO DOS SANTOS, ERIC FRANCISCO; YUNES, JOSE ANDRES; DUARTE CORREIA, CARLOS ROQUE. Synthesis and evaluation of 2-carboxy indole derivatives as potent and selective anti-leukemic agents. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, v. 181, . (13/07600-3, 17/02400-7, 14/25770-6, 17/03239-5, 17/14737-6, 14/08247-8)
DAMIAO, MARIANA C. F. C. B.; GALAVERNA, RENAN; KOZIKOWSKI, ALAN P.; EUBANKS, JAMES; PASTRE, JULIO C.. Telescoped continuous flow generation of a library of highly substituted 3-thio-1,2,4-triazoles. REACTION CHEMISTRY & ENGINEERING, v. 2, n. 6, p. 896-907, . (13/07607-8, 14/26378-2, 14/25770-6, 15/18572-6)
AHMAD, MUHAMMAD SAEED; KHALID, MUHAMMAD; SHAHEEN, MUHAMMAD ASHRAF; TAHIR, MUHAMMAD NAWAZ; KHAN, MUHAMMAD USMAN; BRAGA, ATAUALPA ALBERT CARMO; SHAD, HAZOOR AHMAD. Synthesis and XRD, FT-IR vibrational, UV-vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v. 115, p. 265-276, . (14/25770-6, 15/01491-3)
GALAVERNA, RENAN; BREITKREITZ, MARCIA C.; PASTRE, JULIO C.. Conversion of D-Fructose to 5-(Hydroxymethyl)furfural: Evaluating Batch and Continuous Flow Conditions by Design of Experiments and In-Line FTIR Monitoring. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. 6, n. 3, p. 4220-4230, . (13/07607-8, 16/05636-9, 14/25770-6, 06/57897-9, 14/26378-2)
MAZHAR, SANA; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; HAROON, MUHAMMAD; AKHTAR, TASHFEEN; KHAN, MUHAMMAD USMAN; JALEEL, FARRUKH; ASLAM, MUHAMMAD. Facile Synthesis, Crystal Growth, Quantum Chemical Studies of Electronic Structure and of the Profoundly Persuasive NLO Organic Crystal: Ethyl 4-[N,N-bis(p-toluenesulfonyl)]- Aminobenzoate. JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, v. 41, n. 1, p. 122-132, . (14/25770-6, 15/01491-3)
SCARPA DE SOUZA, EDSON LEONARDO; WIETHAN, CARSON; DUARTE CORREIA, CARLOS ROQUE. Iron-Catalyzed Meerwein Carbooxygenation of Electron-Rich Olefins: Studies with Styrenes, Vinyl Pyrrolidinone, and Vinyl Oxazolidinone. ACS OMEGA, v. 4, n. 20, p. 18918-18929, . (18/08627-6, 13/07600-3, 14/25770-6)
KHAN, MUHAMMAD USMAN; IBRAHIM, MUHAMMAD; KHALID, MUHAMMAD; CARMO BRAGA, ATAUALPA ALBERT; AHMED, SARFRAZ; SULTAN, AYESHA. Prediction of Second-Order Nonlinear Optical Properties of D--A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities. JOURNAL OF CLUSTER SCIENCE, v. 30, n. 2, p. 415-430, . (14/25770-6, 15/01491-3, 11/07895-8)
NACIUK, FABRICIO F.; CASTRO, JOAQUIM A. M.; SERIKAVA, BRUNO K.; MIRANDA, PAULO C. M. L.. Straightforward Synthesis of Isoellipticine by Palladium-Catalysed Coupling Reactions. CHEMISTRYSELECT, v. 3, n. 2, p. 436-439, . (14/25770-6)
OLIVEIRA, RAFAEL L.; OLIVEIRA, CRISTINE S.; LANDERS, RICHARD; CORREIA, CARLOS R. D.. Pd Nanoparticles Immobilized on Graphene Oxide/Silica Nanocomposite: Efficient and Recyclable Catalysts for Cross-Coupling Reactions. CHEMISTRYSELECT, v. 3, n. 2, p. 535-543, . (14/25770-6, 15/07773-0)
SILVA, ALLAN R.; POLO, ELLEN C.; MARTINS, NELSON C.; CORREIA, CARLOS ROQUE D.. Enantioselective Oxy-Heck-Matsuda Arylations: Expeditious Synthesis of Dihydrobenzofuran Systems and Total Synthesis of the Neolignan (-)-Conocarpan. ADVANCED SYNTHESIS & CATALYSIS, v. 360, n. 2, p. 346-365, . (13/17083-6, 13/25886-1, 14/25770-6, 13/07600-3)
LIGIERO, CAROLINA B. P.; OLIVEIRA, THIAGO V.; FONTES, CHARBEL C. F.; BARRAGAN, JOSE T. C.; SO, FERNANDA W. Y.; KUBOTA, LAURO T.; NOME, RENE A.; MIRANDA, PAULO C. M. L.. TIMPZ: An Exquisite Building Block for Metal/Hydrogen Coordination Polymers. European Journal of Inorganic Chemistry, n. 17, p. 2291-2294, . (14/25770-6)
FORNI, JOSE AUGUSTO; TONETO NOVAES, LUIZ FERNANDO; GALAVERNA, RENAN; PASTRE, JULIO C.. Novel polystyrene-immobilized chiral amino alcohols as heterogeneous ligands for the enantioselective arylation of aldehydes in batch and continuous flow regime. CATALYSIS TODAY, v. 308, n. SI, p. 86-93, . (14/26093-8, 15/08199-6, 14/25770-6, 14/26378-2)
KATTELA, SHIVASHANKAR; DE LUCCA, EMILIO C.; CORREIA, CARLOS ROQUE D.. Enantioselective Synthesis of Phthalides and Isochromanones via Heck-Matsuda Arylation of Dihydrofurans. CHEMISTRY-A EUROPEAN JOURNAL, v. 24, n. 67, p. 17691-17696, . (14/05407-4, 14/25770-6, 13/07600-3)
CHEN, MING-TSZ; HSIEH, BING-YAN; LIU, YI-HUNG; WU, KUO-HUI; LUSSARI, NATALIA; BRAGA, ATAUALPA A. C.. N,N `-bridged binuclear NHC palladium complexes: A combined experimental catalytic and computational study for the Suzuki reaction. Applied Organometallic Chemistry, v. 34, n. 10, . (15/01491-3, 14/25770-6)
ALI, AKBAR; KHALID, MUHAMMAD; REHMAN, MUHAMMAD FAYYAZ UR; HAQ, SADIA; ALI, ARIF; TAHIR, MUHAMMAD NAWAZ; ASHFAQ, MUHAMMAD; RASOOL, FAIZ; BRAGA, ATAUALPA ALBERT CARMO. Efficient Synthesis, SC-XRD, and Theoretical Studies of O-Benzenesulfonylated Pyrimidines: Role of Noncovalent Interaction Influence in Their Supramolecular Network. ACS OMEGA, v. 5, n. 25, p. 15115-15128, . (15/01491-3, 14/25770-6)
DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; BRAGA, ATAUALPA A. C.. Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study. NEW JOURNAL OF CHEMISTRY, v. 43, n. 31, p. 12257-12263, . (15/01491-3, 17/11631-2, 15/11714-0, 14/25770-6, 17/18238-4)
BUENO, MARCO A.; MOURA, REBECA G.; FRANCO, MAURICIO; BRAGA, ATAUALPA A. C.; DI VITTA, CLAUDIO; MARZORATI, LILIANA. A new piperazine: Spectroscopic and theoretical conformational studies. Journal of Molecular Structure, v. 1203, . (15/01491-3, 14/25770-6)
MENEZES DA SILVA, VITOR H.; DE LIMA BATISTA, ANA PAULA; NAVARRO, OSCAR; BRAGA, ATAUALPA A. C.. Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models. Journal of Computational Chemistry, v. 38, n. 28, p. 2371-2377, . (14/25770-6, 13/04813-6, 15/22203-6, 15/01491-3)
DE OLIVEIRA, JULIANA MANSO; ANGNES, RICARDO ALMIR; KHAN, ISMAT ULLAH; POLO, ELLEN CHRISTINE; HEERDT, GABRIEL; SERVILHA, BRUNO M.; MENEZES DA SILVA, VITOR H.; BRAGA, ATAUALPA A. C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective, Noncovalent, Substrate-Directable Heck-Matsuda and Oxidative Heck Arylations of Unactivated Five-Membered Carbocyclic Olefins. CHEMISTRY-A EUROPEAN JOURNAL, v. 24, n. 45, p. 11738-11747, . (16/04963-6, 13/25849-9, 14/25770-6, 13/07600-3, 15/01491-3, 17/18207-1, 13/00544-0)
CARMONA, RAFAELA C.; KOSTER, OTTO D.; DUARTE CORREIA, CARLOS ROQUE. Chiral N,NLigands Enabling Palladium-Catalyzed Enantioselective Intramolecular Heck-Matsuda Carbonylation Reactions by Sequential Migratory and CO Insertions. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v. 57, n. 37, p. 12067-12070, . (18/00271-8, 14/25770-6, 13/07600-3, 13/10183-5)
OLIVEIRA, CAIO C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective Heck-Matsuda Reactions: From Curiosity to a Game-Changing Methodology. CHEMICAL RECORD, . (13/07600-3, 14/25770-6, 18/01669-5)
DE OLIVEIRA, MARCELO T.; ALVES, JULIA M. A.; BRAGA, ATAUALPA A. C.; WILSON, DAVID J. D.; BARBOZA, CRISTINA A.. Do Double-Hybrid Exchange-Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 17, n. 11, p. 6876-6885, . (13/07375-0, 14/25770-6, 15/01491-3, 13/07600-3)
MOUNSSEF JR, BASSIM; DE ALCANTARA MORAIS, SARA FIGUEIREDO; DE LIMA BATISTA, ANA PAULA; DE LIMA, LUCAS WELINGTON; BRAGA, ATAUALPA A. C.. DFT study of H-2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach. Physical Chemistry Chemical Physics, . (17/11631-2, 15/01491-3, 14/25770-6)
KHALID, MUHAMMAD; MOMINA; IMRAN, MUHAMMAD; REHMAN, MUHAMMAD FAYYAZ UR; BRAGA, ATAUALPA ALBERT CARMO; AKRAM, MUHAMMAD SAFWAN. Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells. SCIENTIFIC REPORTS, v. 11, n. 1, . (11/07895-8, 15/01491-3, 14/25770-6)
CONCEPCION, ODETTE; ALI, AKBAR; KHALID, MUHAMMAD; DE LA TORRE, ALEXANDER F.; KHAN, MUHAMMAD USMAN; RAZA, ABDUL RAUF; KAMAL, GHULAM MUSTAFA; REHMAN, MUHAMMAD FAYYAZ UR; ALAM, MOHAMMED MUJAHID; IMRAN, MUHAMMAD; et al. Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration. ACS OMEGA, v. 6, n. 40, p. 26016-26025, . (15/01491-3, 14/25770-6)
NOVAES, LUIZ F. T.; PASTRE, JULIO C.. Formal Total Synthesis of Actinoranone and Asymmetric Synthesis of Labda-7,13-(E)-dien-15-ol. ORGANIC LETTERS, v. 19, n. 12, p. 3163-3166, . (14/26378-2, 14/25770-6, 15/08199-6)
NASEEM, SAIRA; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; HALIM, MOHAMMAD A.; BRAGA, ATAUALPA A. C.; NASEER, MUHAMMAD MOAZZAM; SHAFIQ, ZAHID. Synthesis, structural, DFT studies, docking and antibacterial activity of a xanthene based hydrazone ligand. Journal of Molecular Structure, v. 1143, p. 235-244, . (14/25770-6, 15/01491-3)
LUCCHESE, ANGELICA M.; DI VITTA, CLAUDIO; VILCACHAGUA, JANAINA D.; NAKAGAWA, JULIANA M.; FRANCO, MAURICIO P.; BRAGA, ATAUALPA A. C.; MARZORATI, LILIANA. Conformation of some 2,4,6-trisubstitued pyridinium salts. Journal of Molecular Structure, v. 1149, p. 640-644, . (15/01491-3, 14/25770-6)
SANTOS, CARLA C. F.; PARADELA, LUCIANA S.; NOVAES, LUIZ F. T.; DIAS, SANDRA M. G.; PASTRE, JULIO C.. Design and synthesis of cenocladamide analogues and their evaluation against breast cancer cell lines. MedChemComm, v. 8, n. 4, p. 755-766, . (14/15968-3, 14/25770-6, 14/26378-2, 15/08199-6)
KHALID, MUHAMMAD; KHAN, MUHAMMAD USMAN; SHAFIQ, IQRA; HUSSAIN, RIAZ; ALI, AKBAR; IMRAN, MUHAMMAD; BRAGA, ATAUALPA A. C.; REHMAN, MUHAMMAD FAYYAZ UR; AKRAM, MUHAMMAD SAFWAN. Structural modulation of pi-conjugated linkers in D-pi-A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties. ROYAL SOCIETY OPEN SCIENCE, v. 8, n. 8, . (14/25770-6, 15/01491-3)
KHAN, MUHAMMAD USMAN; KHALID, MUHAMMAD; SHAFIQ, IQRA; KHERA, RASHEED AHMAD; SHAFIQ, ZAHID; JAWARIA, RIFAT; SHAFIQ, MUHAMMAD; ALAM, MOHAMMED MUJAHID; BRAGA, ATAUALPA ALBERT CARMO; IMRAN, MUHAMMAD; et al. heoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-pi-A organic compounds and their derivative. JOURNAL OF SAUDI CHEMICAL SOCIETY, v. 25, n. 10, . (14/25770-6, 15/01491-3)
KHALID, MUHAMMAD; JAWARIA, RIFAT; KHAN, MUHAMMAD USMAN; BRAGA, ATAUALPA ALBERT CARMO; SHAFIQ, ZAHID; IMRAN, MUHAMMAD; ZAFAR, HAFIZ MUHAMMAD AHMAD; IRFAN, AHMAD. An Efficient Synthesis, Spectroscopic Characterization, and Optical Nonlinearity Response of Novel Salicylaldehyde Thiosemicarbazone Derivatives. ACS OMEGA, v. 6, n. 24, p. 16058-16065, . (15/01491-3, 14/25770-6)
JAWARIA, RIFAT; KHALID, MUHAMMAD; KHAN, JALLAT; KHAN, MUHAMMAD USMAN; CARMO BRAGA, ATAUALPA ALBERT; ZAHOOR, SIDRA; ALAM, MOHAMMED MUJAHID; IMRAN, MUHAMMAD. A facile synthesis and structural elucidation for furfural based chromophores: Prediction of linear and nonlinear optical properties. Journal of Molecular Structure, v. 1249, . (15/01491-3, 14/25770-6)
KHALID, MUHAMMAD; KHAN, MUHAMMAD USMAN; AHMED, SAEED; SHAFIQ, ZAHID; ALAM, MOHAMMED MUJAHID; IMRAN, MUHAMMAD; BRAGA, ATAUALPA ALBERT CARMO; AKRAM, MUHAMMAD SAFWAN. Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells. SCIENTIFIC REPORTS, v. 11, n. 1, . (15/01491-3, 14/25770-6)
KHALID, MUHAMMAD; ALI, AKBAR; HAQ, SADIA; TAHIR, MUHAMMAD NAWAZ; IQBAL, JAVED; BRAGA, ATAUALPA A. C.; ASHFAQ, MUHAMMAD; AKHTAR, SAMEE UL HASSAN. O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation. Journal of Molecular Structure, v. 1224, . (14/25770-6, 15/01491-3)
POLO, ELLEN CHRISTINE; WANG, MARTI FERNANDEZ; ANGNES, RICARDO ALMIR; BRAGA, ATAUALPA A. C.; DUARTE CORREIA, CARLOS ROQUE. Enantioselective Heck Arylation of Acyclic Alkenol Aryl Ethers: Synthetic Applications and DFT Investigation of the Stereoselectivity. ADVANCED SYNTHESIS & CATALYSIS, v. 362, n. 4, . (19/02052-4, 14/25770-6, 13/07600-3, 15/01491-3, 17/21494-2)
KHAN, MUHAMMAD USMAN; IQBAL, JAVED; KHALID, MUHAMMAD; HUSSAIN, RIAZ; CARMO BRAGA, ATAUALPA ALBERT; HUSSAIN, MUNAWAR; MUHAMMAD, SHABBIR. Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells. RSC ADVANCES, v. 9, n. 45, p. 26402-26418, . (14/25770-6, 15/01491-3, 11/07895-8)
DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; BRAGA, ATAUALPA A. C.. Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 3, . (15/01491-3, 17/18238-4, 15/11714-0, 14/25770-6, 17/11631-2)
TARIQ, SOBIA; KHALID, MUHAMMAD; RAZA, ABDUL RAUF; RUBAB, SYEDA LAILA; DE ALCANTARA MORAIS, SARA FIGUEIREDO; KHAN, MUHAMMAD USMAN; TAHIR, MUHAMMAD NAWAZ; CARMO BRAGA, ATAUALPA ALBERT. Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis. Journal of Molecular Structure, v. 1207, . (14/25770-6, 15/01491-3)
RAZA, ABDUL RAUF; NISAR, BUSHRA; KHALID, MUHAMMAD; GONDAL, HUMAIRA YASMEEN; KHAN, MUHAMMAD USMAN; DE ALCANTARA MORAIS, SARA FIGUEIREDO; TAHIR, MUHAMMAD NAWAZ; BRAGA, ATAUALPA ALBERT CARMO. A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 230, . (14/25770-6, 15/01491-3, 11/07895-8)
VIEIRA, CAMILA G.; ANGNES, RICARDO A.; BRAGA, ATAUALPA A. C.; GUSEVSKAYA, V, ELENA; ROSSI, LIANE M.. Palladium-catalyzed sabinene oxidation with hydrogen peroxide: Smart fragrance production and DFT insights. MOLECULAR CATALYSIS, v. 517, . (15/01491-3, 19/02052-4, 14/25770-6)
KHAN, MUHAMMAD USMAN; KHALID, MUHAMMAD; KHERA, RASHEED AHMAD; AKHTAR, MUHAMMAD NADEEM; ABBAS, AMNA; REHMAN, MUHAMMAD FAYYAZ UR; BRAGA, ATAUALPA ALBERT CARMO; ALAM, MOHAMMED MUJAHID; IMRAN, MUHAMMAD; WANG, YAO; et al. Influence of acceptor tethering on the performance of nonlinear optical properties for pyrene-based materials with A-pi-D-pi-D architecture. ARABIAN JOURNAL OF CHEMISTRY, v. 15, n. 3, . (15/01491-3, 14/25770-6)
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