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Estudo teórico das reações de acoplamento-cruzado: catálise homogênea e heterogênea

Processo: 15/01491-3
Modalidade de apoio:Auxílio à Pesquisa - Regular
Vigência: 01 de julho de 2015 - 31 de dezembro de 2017
Área do conhecimento:Ciências Exatas e da Terra - Química - Físico-química
Pesquisador responsável:Ataualpa Albert Carmo Braga
Beneficiário:Ataualpa Albert Carmo Braga
Instituição Sede: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brasil
Assunto(s):Química teórica  Paládio  Reação de Heck-Matsuda  Catálise  Teoria do funcional da densidade 
Palavra(s)-Chave do Pesquisador:acoplamento-cruzado | catálise homogênea | catálise-heterogênea | Dft | paládio | reação de Heck-Matsuda | Química Teórica

Resumo

O estudo aprofundado de reações catalíticas que ocorrem em meio homogêneo e/ou heterogêneo ainda representa um desafio para a química computacional, principalmente quando se busca modelos cada vez mais próximos dos sistemas reais. Projetar e repensar novos catalisadores, com o objetivo de formar ligações C-C e C-N de maneira seletiva, atrai considerável interesse da comunidade científica nos dias de hoje. Os catalisadores baseados no paládio ocupam posições de destaque na promoção de reações que sejam capazes de promover processos bastante eficazes e altamente seletivos na formação de ligações C-C e C-N em meios tanto homogêneo, como heterogêneo. Através de cálculos baseados na teoria do funcional de densidade, estudaremos neste projeto principalmente dois exemplos, bastante relevantes, de reações de acoplamento cruzado que envolvem catalisadores baseados no paládio: i) Reações de Heck-Matsuda, e ii) reações de Buchwald-Hartwig em presença de P,N-ligantes ("Dalphos"). Ambas reações são exemplos de processos que ocorrem em meio homogêneo. Abordaremos, após o estudo detalhado da ação destes ligantes na catálise homogênea, determinar se existe a possibilidade de que tais ligantes possam também desempenhar papel semelhante, como grupos auxiliares, na superfície de um catalisador heterogêneo. (AU)

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Publicações científicas (62)
(Referências obtidas automaticamente do Web of Science e do SciELO, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores)
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)
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)
SILVA, JULIANA DE OLIVEIRA; ANGNES, RICARDO A.; MENEZES DA SILVA, VITOR H.; SERVILHA, BRUNO M.; ADEEL, MUHAMMAD; BRAGA, ATAUALPA A. C.; APONICK, AARON; CORREIA, CARLOS ROQUE D.. Intermolecular Noncovalent Hydroxy-Directed Enantioselective Heck Desymmetrization of Cyclopentenol: Computationally Driven Synthesis of Highly Functionalized cis-4-Arylcyclopentenol Scaffolds. Journal of Organic Chemistry, v. 81, n. 5, p. 2010-2018, . (13/04813-6, 13/00544-0, 15/01491-3, 11/23832-6, 13/07600-3)
VASCONCELOS, STANLEY N. S.; MENEZES DA SILVA, VITOR H.; BRAGA, ATAUALPA A. C.; SHAMIM, ANWAR; SOUZA, FREDERICO B.; PIMENTA, DANIEL C.; STEFANI, HELIO A.. 3-Alkenyltyrosines Accessed by Suzuki-Miyaura Coupling: A Key Intermediate in the Synthesis and Mechanistic Study of Povarov Multicomponent Reactions. ASIAN JOURNAL OF ORGANIC CHEMISTRY, v. 6, n. 7, p. 913-920, . (13/17960-7, 12/00424-2, 15/01491-3, 13/04813-6, 15/11840-5)
DE LIMA BATISTA, ANA P.; COELHO, FERNANDO; BRAGA, ATAUALPA A. C.. DFT exploration of mechanistic pathways of an aza-Morita-Baylis-Hillman reaction. THEORETICAL CHEMISTRY ACCOUNTS, v. 135, n. 8, . (13/10449-5, 15/01491-3, 13/07600-3, 13/22235-0)
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)
DE LIMA BATISTA, ANA P.; BRAGA, ATAUALPA A. C.. Mor-Dalphos-Pd (II) oxidative addition complexes and related NH3 adducts: Insights into bonding and nonbonding interactions. Journal of Molecular Structure, v. 1120, p. 245-249, . (15/01491-3, 13/22235-0)
ANSELL, MELVYN B.; DA SILVA, VITOR H. MENEZES; HEERDT, GABRIEL; BRAGA, ATAUALPA A. C.; SPENCER, JOHN; NAVARRO, OSCAR. An experimental and theoretical study into the facile, homogenous (N-heterocyclic carbene)(2)-Pd(0) catalyzed diboration of internal and terminal alkynes. CATALYSIS SCIENCE & TECHNOLOGY, v. 6, n. 20, p. 7461-7467, . (13/04813-6, 15/11840-5, 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, . (17/18207-1, 13/00544-0, 14/25770-6, 13/07600-3, 15/01491-3, 16/04963-6, 13/25849-9)
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)
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, . (11/07895-8, 14/25770-6, 15/01491-3)
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)
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)
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, . (11/07895-8, 14/25770-6, 15/01491-3)
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, . (11/07895-8, 14/25770-6, 15/01491-3)
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)
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)
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, . (11/07895-8, 17/18207-1, 14/25770-6, 15/01491-3, 13/04813-6)
GROTHE, RENATA A.; LOBATO, ALNILAN; MOUNSSEF, BASSIM; TASI, NIKOLA; BRAGA, ATAUALPA A. C.; MALDANER, ADRIANO O.; ALDOUS, LEIGH; PAIXAO, THIAGO R. L. C.; GONCALVES, LUIS MOREIRA. Electroanalytical profiling of cocaine samples by means of an electropolymerized molecularly imprinted polymer using benzocaine as the template molecule. ANALYST, v. 146, n. 5, p. 1747-1759, . (19/05569-8, 18/13922-7, 14/25770-6, 15/01491-3, 18/14425-7, 18/08782-1, 19/11214-8)
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)
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)
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)
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, . (13/04813-6, 15/22203-6, 14/25770-6, 15/01491-3)
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)
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)
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; 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)
ARSHAD, MUHAMMAD NADEEM; AL-DIES, AL-ANOOD M.; ASIRI, ABDULLAH M.; KHALID, MUHAMMAD; BIRINJI, ABDULHADI SALIH; AL-AMRY, KHALID A.; BRAGA, ATAUALPA A. C.. Synthesis, crystal structures, spectroscopic and nonlinear optical properties of chalcone derivatives: A combined experimental and theoretical study. Journal of Molecular Structure, v. 1141, p. 142-156, . (14/25770-6, 15/01491-3)
MENEZES DA SILVA, VITOR H.; SILVA, JR., LUIZ F.; BRAGA, ATAUALPA A. C.. Iodine(III)-Mediated Ring Contraction of 1,2-Dihydronaphthalenes: Mechanistic Insight by Computational Investigations. CHEMISTRYSELECT, v. 1, n. 11, p. 2706-2711, . (13/04813-6, 15/01491-3)
SUMRRA, SAJJAD HUSSAIN; ATIF, AFTAB HUSSAIN; ZAFAR, MUHAMMAD NAVEED; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; NAZAR, MUHAMMAD FAIZAN; NADEEM, MUHAMMAD ARIF; BRAGA, ATAUALPA A. C.. Synthesis, crystal structure, spectral and DFT studies of potent isatin derived metal complexes. Journal of Molecular Structure, v. 1166, p. 110-120, . (14/25770-6, 15/01491-3)
ISLAM, MUHAMMAD; SHAFIQ, ZAHID; MABOOD, FAZAL; SHAH, HAKIKULLA H.; SINGH, VANDITA; KHALID, MUHAMMAD; DE ALCANTARA MORAIS, SARA FIGUEIREDO; CARMO BRAGA, ATAUALPA ALBERT; KHAN, MUHAMMAD USMAN; HUSSAIN, JAVID; et al. 2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock. SCIENTIFIC REPORTS, v. 11, n. 1, . (11/07895-8, 15/01491-3, 14/25770-6)
KHALID, MUHAMMAD; KHAN, MUHAMMAD USMAN; HUSSAIN, RIAZ; IRSHAD, SHABANA; ALI, BAKHAT; BRAGA, ATAUALPA ALBERT CARMO; IMRAN, MUHAMMAD; HUSSAIN, AMJAD. Exploration of second and third order nonlinear optical properties for theoretical framework of organic D-pi-D-pi-A type compounds. OPTICAL AND QUANTUM ELECTRONICS, v. 53, n. 10, . (15/01491-3, 11/07895-8, 14/25770-6)
DOMINGOS, IVANNA GISELE ROSENDA; BATISTA, ANA PAULA DE LIMA; BRAGA, ATAUALPA A. C.. Computational study of the boraformylation of allenes catalyzed by copper complexes. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1208, . (17/18238-4, 14/25770-6, 15/01491-3)
COUTO, ROSA A. S.; COELHO, CONSTANTINO; MOUNSSEF, JR., BASSIM; MORAIS, SARA F. DE A.; LIMA, CAMILA D.; DOS SANTOS, WALLANS T. P.; CARVALHO, FELIX; RODRIGUES, CECILIA M. P.; BRAGA, ATAUALPA A. C.; GONCALVES, LUIS MOREIRA; et al. 3,4-Methylenedioxypyrovalerone (MDPV) Sensing Based on Electropolymerized Molecularly Imprinted Polymers on Silver Nanoparticles and Carboxylated Multi-Walled Carbon Nanotubes. NANOMATERIALS, v. 11, n. 2, . (18/14425-7, 15/01491-3, 14/25770-6)
KHAN, ILHAM; KHALID, MUHAMMAD; ADEEL, MUHAMMAD; NIAZ, SHAH IRUM; SHAFIQ, IQRA; MUHAMMAD, SHABBIR; CARMO BRAGA, ATAUALPA ALBERT. alladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluation. Journal of Molecular Structure, v. 1237, . (14/25770-6, 15/01491-3)
KHALID, MUHAMMAD; ALI, AKBAR; DIN, ZIA UD; TAHIR, MUHAMMAD NAWAZ; DE ALCANTARA MORAIS, SARA FIGUEIREDO; CARMO BRAGA, ATAUALPA ALBERT; AKHTAR, MUHAMMAD NADEEM; IMRAN, MUHAMMAD; RODRIGUES-FILHO, EDSON. beta-Hydroxy Carbonyl compounds via aldol reaction: Single crystal investigation and quantum chemical exploration for the unveiling of supramolecular behavior. Journal of Molecular Structure, v. 1241, . (15/01491-3, 11/07895-8, 14/25770-6)
MENEZES DA SILVA, VITOR H.; OLIVEIRA, CAIO C.; CORREIA, CARLOS ROQUE D.; BRAGA, ATAUALPA A. C.. Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 4, . (15/01491-3, 17/18207-1, 14/25770-6)
PASHA, ANAM RUBBAB; KHALID, MUHAMMAD; SHAFIQ, ZAHID; KHAN, MUHAMMAD USMAN; NASEER, MUHAMMAD MOAZZAM; TAHIR, MUHAMMAD NAWAZ; HUSSAIN, RIAZ; BRAGA, ATAUALPA ALBERT CARMO; JAWARIA, RIFAT. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach. Journal of Molecular Structure, v. 1230, . (15/01491-3, 14/25770-6)
SHAHID, MUHAMMAD; SALIM, MUHAMMAD; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; KHAN, MUHAMMAD USMAN; CARMO BRAGA, ATAUALPA ALBERT. Synthetic, XRD, non-covalent interactions and solvent dependent nonlinear optical studies of Sulfadiazine-Ortho-Vanillin Schiff base: (E)-4-((2-hydroxy-3-methoxy-benzylidene) amino)-N-(pyrimidin-2-yl)benzene-sulfonamide. Journal of Molecular Structure, v. 1161, p. 66-75, . (14/25770-6, 15/01491-3)
BASRI, RABIA; KHALID, MUHAMMAD; SHAFIQ, ZAHID; TAHIR, MUHAMMAD SULEMAN; KHAN, MUHAMMAD USMAN; TAHIR, MUHAMMAD NAWAZ; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT. Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV-Vis) Characterization, and Quantum Chemical Analysis. ACS OMEGA, v. 5, n. 46, p. 30176-30188, . (11/07895-8, 14/25770-6, 15/01491-3)
DE OLIVEIRA, MARCELO T.; ALVES, JULIA M. A.; MORAIS, SARA F. DE A.; BRAGA, ATAUALPA A. C.. Prediction of N-15 NMR chemical shifts for nitrogenated aromatic compounds. ARKIVOC, n. 2, p. 113+, . (15/01491-3, 13/07375-0, 13/07600-3, 14/25770-6)
DA SILVA, MARIA ROSANA E.; AUVRAY, THOMAS; LARAMEE-MILETTE, BAPTISTE; FRANCO, MAURICIO P.; BRAGA, ATAUALPA A. C.; TOMA, HENRIQUE E.; HANAN, GARRY S.. Unusual Photooxidation of S-Bonded Mercaptopyridine in a Mixed Ligand Ruthenium(II) Complex with Terpyridine and Bipyridine Ligands. Inorganic Chemistry, v. 57, n. 9, p. 4898-4905, . (13/24725-4, 14/25770-6, 15/01491-3)
RAFIQ, MUHAMMAD; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; AHMAD, MUHAMMAD UMAIR; KHAN, MUHAMMAD USMAN; NASEER, MUHAMMAD MOAZZAM; CARMO BRAGA, ATAUALPA ALBERT; MUHAMMAD, SHABBIR; SHAFIQ, ZAHID. Synthesis, XRD, spectral (IR, UV-Vis, NMR) characterization and quantum chemical exploration of benzoimidazole-based hydrazones: A synergistic experimental-computational analysis. Applied Organometallic Chemistry, v. 33, n. 11, . (11/07895-8, 14/25770-6, 15/01491-3)
DE OLIVEIRA, VALDEIR C.; DE OLIVEIRA, JULIANA M.; MENEZES DA SILVA, VITOR H.; KHAN, ISMAT U.; CORREIA, CARLOS ROQUE D.. Enantioselective Heck-Matsuda Reactions of Spirocyclopentenyl Hydantoins Directed by Non-Covalent Interactions: Total Synthesis of the (S,S)-VPC01091. ADVANCED SYNTHESIS & CATALYSIS, v. 362, n. 16, . (13/07600-3, 14/25770-6, 17/18207-1, 15/01491-3)
ASHRAF, ABIDA; KHALID, MUHAMMAD; TAHIR, MUHAMMAD NAWAZ; YAQUB, MUHAMMAD; NASEER, MUHAMMAD MOAZZAM; KAMAL, GHULAM MUSTAFA; SAIFULLAH, BULLO; BRAGA, ATAUALPA ALBERT CARMO; SHAFIQ, ZAHID; RAUF, WAQAR. A facile and concise route to (hydroxybenzoyl)pyrido[2,3-d]pyrimidine heterocycle derivatives: synthesis, and structural, spectral and computational exploration. RSC ADVANCES, v. 9, n. 59, p. 34567-34580, . (11/07895-8, 14/25770-6, 15/01491-3)
TARIQ, SOBIA; RAZA, ABDUL RAUF; KHALID, MUHAMMAD; RUBAB, SYEDA LAILA; KHAN, MUHAMMAD USMAN; ALI, AKBAR; TAHIR, MUHAMMAD NAWAZ; BRAGA, ATAUALPA ALBERT CARMO. Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies. Journal of Molecular Structure, v. 1203, . (11/07895-8, 14/25770-6, 15/01491-3)
SOARES-PAULINO, ANTONIO A.; GIROLDO, LILIAN; PRADIE, NORIBERTO A.; REIS, JOEL S.; BACK, DAVI F.; BRAGA, ATAUALPA A. C.; STEFANI, HELIO A.; LODEIRO, CARLOS; DOS SANTOS, ALCINDO A.. Nanomolar Detection of Palladium (II) through a Novel Seleno-Rhodamine-based fluorescent and colorimetric chemosensor. DYES AND PIGMENTS, v. 179, . (15/01491-3, 14/25770-6, 16/09579-0)
COUTO, ROSA A. S.; MOUNSSEF JR, BASSIM; CARVALHO, FELIX; RODRIGUES, CECILIA M. P.; BRAGA, ATAUALPA A. C.; ALDOUS, LEIGH; GONCALVES, LUIS MOREIRA; QUINAZ, M. BEATRIZ. Methylone screening with electropolymerized molecularly imprinted polymer on screen-printed electrodes. SENSORS AND ACTUATORS B-CHEMICAL, v. 316, . (15/01491-3, 14/25770-6, 18/14425-7, 19/05569-8)
COUTO, ROSA A. S.; COSTA, SEFORA S.; MOUNSSEF JR, BASSIM; PACHECO, JOAO G.; FERNANDES, EDUARDA; CARVALHO, FELIX; RODRIGUES, CECILIA M. P.; DELERUE-MATOS, CRISTINA; BRAGA, ATAUALPA A. C.; GONCALVES, LUIS MOREIRA; et al. Electrochemical sensing of ecstasy with electropolymerized molecularly imprinted poly(o-phenylenediamine) polymer on the surface of disposable screen-printed carbon electrodes. SENSORS AND ACTUATORS B-CHEMICAL, v. 290, p. 378-386, . (18/14425-7, 14/25770-6, 15/01491-3)
MENEZES DA SIVA, VITOR H.; BRAGA, ATAUALPA A. C.; CUNDARI, THOMAS R.. N-Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki-Heck Catalytic Cycles. Organometallics, v. 35, n. 18, p. 3170-3181, . (13/04813-6, 15/11840-5, 15/01491-3)
HO, NGA KIM T.; NEUMANN, BEATE; STAMMLER, HANS-GEORG; MENEZES DA SILVA, VITOR H.; WATANABE, DANIEL G.; BRAGA, ATAUALPA A. C.; GHADWAL, RAJENDRA S.. Nickel-catalysed direct C2-arylation of N-heterocyclic carbenes. DALTON TRANSACTIONS, v. 46, n. 36, p. 12027-12031, . (14/25770-6, 15/01491-3)

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