All Stories

  1. Theoretical Perspective toward Designing of 5-Methylbenzo [1,2-b:3,4-b′:6,5-b″] trithiophene-Based Nonlinear Optical Compounds with Extended Acceptors
  2. Design, Synthesis, and Density Functional Theory Studies of Indole Hydrazones as Colorimetric “Naked Eye” Sensors for F Ions
  3. Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A2-π2-A1-π1-A2 Configuration: A DFT-Based Exploration
  4. Exploring Probenecid Derived 1,3,4-Oxadiazole-Phthalimide Hybrid as α-Amylase Inhibitor: Synthesis, Structural Investigation, and Molecular Modeling
  5. A comprehensive benchmark investigation of quantum chemical methods for carbocations
  6. Exploration of nonlinear optical enhancement in acceptor–π–donor indacenodithiophene based derivatives via structural variations: a DFT approach
  7. Synthesis, spectroscopic, SC-XRD/DFT and non-linear optical (NLO) properties of chromene derivatives
  8. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach
  9. Enantioselective Synthesis of α,β‐Unsaturated Aryl Lactams by Heck‐Matsuda and Heck‐Mizoroki Arylations of Enelactams
  10. Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach
  11. Exploration of nonlinear optical enhancement and interesting optical behavior with pyrene moiety as the conjugated donor and efficient modification in acceptor moieties
  12. Preparation, QTAIM and Single‐Crystal Exploration of the Pyrimethamine‐Based Co‐Crystal Salts with Substituted Benzoic Acids
  13. Succinylated isoniazid potential prodrug: Design of Experiments (DoE) for synthesis optimization and computational study of the reaction mechanism by DFT calculations
  14. Influence of Peripheral Modification of Electron Acceptors in Nonfullerene (O-IDTBR1)-Based Derivatives on Nonlinear Optical Response: DFT/TDDFT Study
  15. Quinoline based thiosemicarbazones as colorimetric chemosensors for fluoride and cyanide ions and DFT studies
  16. A facile synthesis and structural elucidation for furfural based chromophores: Prediction of linear and nonlinear optical properties
  17. Computational study of the boraformylation of allenes catalyzed by copper complexes
  18. Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores
  19. Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach
  20. A DFT study on the formation of heterocycles via iodine(iii)-promoted ring expansion reactions
  21. Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells
  22. First theoretical probe for efficient enhancement of optical nonlinearity via structural modifications into phenylene based D–π–A configured molecules
  23. Novel quinoline-derived chemosensors: synthesis, anion recognition, spectroscopic, and computational study
  24. Palladium-catalyzed sabinene oxidation with hydrogen peroxide: Smart fragrance production and DFT insights
  25. Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine
  26. Exploration of Photophysical and Nonlinear Properties of Salicylaldehyde-Based Functionalized Materials: A Facile Synthetic and DFT Approach
  27. Synthesis, characterization and DFT calculated properties of electron-rich hydrazinylthiazoles: Experimental and computational synergy
  28. Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
  29. 2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock
  30. Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells
  31. Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR
  32. Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives
  33. β-Hydroxy Carbonyl compounds via aldol reaction: Single crystal investigation and quantum chemical exploration for the unveiling of supramolecular behavior
  34. Facile Synthesis of Diversely Functionalized Peptoids, Spectroscopic Characterization, and DFT-Based Nonlinear Optical Exploration
  35. Exploration of second and third order nonlinear optical properties for theoretical framework of organic D–π–D–π–A type compounds
  36. Efficient tuning of small acceptor chromophores with A1-π-A2-π-A1 configuration for high efficacy of organic solar cells via end group manipulation
  37. Palladium-catalyzed synthesis of 5-(arylated) pyrimidines, their characterization, electronic communication, and non-linear optical evaluations
  38. Structural modulation of π-conjugated linkers in D–π–A dyes based on triphenylamine dicyanovinylene framework to explore the NLO properties
  39. An Efficient Synthesis, Spectroscopic Characterization, and Optical Nonlinearity Response of Novel Salicylaldehyde Thiosemicarbazone Derivatives
  40. A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach
  41. Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network
  42. 3,4-Methylenedioxypyrovalerone (MDPV) Sensing Based on Electropolymerized Molecularly Imprinted Polymers on Silver Nanoparticles and Carboxylated Multi-Walled Carbon Nanotubes
  43. DFT study of H2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach
  44. Electroanalytical profiling of cocaine samples by means of an electropolymerized molecularly imprinted polymer using benzocaine as the template molecule
  45. O-4-Acetylamino-benzenesulfonylated pyrimidine derivatives: synthesis, SC-XRD, DFT analysis and electronic behaviour investigation
  46. A potent synthesis and supramolecular synthon hierarchy percipience of (E)-Nʹ-(Napthalen-1-yl-methylene)-benzenesulfonohydrazide and 1-Napthaldehyde: A combined experimental and DFT studies
  47. Computational study on the reaction mechanism of Cp*Rh(III)-catalyzed cross-coupling reactions
  48. Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV–Vis) Characterization, and Quantum Chemical Analysis
  49. Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells
  50. Methylone screening with electropolymerized molecularly imprinted polymer on screen-printed electrodes
  51. Highly efficient one pot palladium-catalyzed synthesis of 3,5-bis (arylated) pyridines: Comparative experimental and DFT studies
  52. Nanomolar Detection of Palladium (II) through a Novel Seleno-Rhodamine-based fluorescent and colorimetric chemosensor
  53. An Experimental and Computational Exploration on the Electronic, Spectroscopic, and Reactivity Properties of Novel Halo-Functionalized Hydrazones
  54. 2-Amino-3-methylpyridinium, 2-amino-4-methylbenzothiazolium and 2-amino-5-chloropyrinium salts. Experimental and theoretical findings
  55. N , N ′‐bridged binuclear NHC palladium complexes: A combined experimental catalytic and computational study for the Suzuki reaction
  56. Efficient Synthesis, SC-XRD, and Theoretical Studies of O-Benzenesulfonylated Pyrimidines: Role of Noncovalent Interaction Influence in Their Supramolecular Network
  57. Experimental and computational investigations of new indole derivatives: A combined spectroscopic, SC-XRD, DFT/TD-DFT and QTAIM analysis
  58. Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds
  59. Molecular structure of 1,4-bis(substituted-carbonyl)benzene: A combined experimental and theoretical approach
  60. A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies
  61. Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations
  62. Synthesis, characterization, and biological screening of metal complexes of novel sulfonamide derivatives: Experimental and theoretical analysis of sulfonamide crystal
  63. Room temperature synthesis and Raman spectral evidence of carbon bond ranelate–gold nanoparticles
  64. A new piperazine: Spectroscopic and theoretical conformational studies
  65. Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies
  66. Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated $$\hbox {CO}_2$$ to CO conversion
  67. Cyclization of chalcones into N-propionyl pyrazolines for their single crystal X-ray, computational and antibacterial studies
  68. Enantioselective Heck Arylation of Acyclic Alkenol Aryl Ethers: Synthetic Applications and DFT Investigation of the Stereoselectivity
  69. On the Amazing Reactivity of the Ranelate Ion: New Applications of an Old Antiosporotic Drug
  70. Molecular salts of terephthalic acids with 2-aminopyridine and 2-aminothiazole derivatives as potential antioxidant agents; Base-Acid-Base type architectures
  71. DFT perspective on the selectivity and mechanism of ligand-free Heck reaction involving allylic esters and arenediazonium salts
  72. Synthesis, XRD, spectral (IR, UV–Vis, NMR) characterization and quantum chemical exploration of benzoimidazole‐based hydrazones: A synergistic experimental‐computational analysis
  73. Electrochemical sensing of ecstasy with electropolymerized molecularly imprinted poly(o-phenylenediamine) polymer on the surface of disposable screen-printed carbon electrodes
  74. 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
  75. Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-1-ium 3,4,5-trihydroxybenzoate -methanol (DETM)
  76. Synthesis, crystal structure analysis, spectral characterization and nonlinear optical exploration of potent thiosemicarbazones based compounds: A DFT refine experimental study
  77. Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities
  78. A facile and concise route to (hydroxybenzoyl)pyrido[2,3-d]pyrimidine heterocycle derivatives: synthesis, and structural, spectral and computational exploration
  79. Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells
  80. Unveiling the potential of scandium complexes for methane C–H bond activation: a computational study
  81. Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses
  82. Synthesis, crystal structure, spectral and DFT studies of potent isatin derived metal complexes
  83. Enantioselective, Noncovalent, Substrate‐Directable Heck–Matsuda and Oxidative Heck Arylations of Unactivated Five‐Membered Carbocyclic Olefins
  84. Schiff base of isoniazid and ketoprofen: synthesis, X-ray crystallographic, spectroscopic, antioxidant, and computational studies
  85. 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
  86. Unusual Photooxidation of S-Bonded Mercaptopyridine in a Mixed Ligand Ruthenium(II) Complex with Terpyridine and Bipyridine Ligands
  87. Synthesis and XRD, FT-IR vibrational, UV–vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis
  88. First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers
  89. Synthesis, spectral characterization and computed optical analysis of potent triazole based compounds
  90. Conformation of some 2,4,6-trisubstitued pyridinium salts
  91. Stability Study of Hypervalent Tellurium Compounds in Aqueous Solutions
  92. Synthesis, crystal structures, spectroscopic and nonlinear optical properties of chalcone derivatives: A combined experimental and theoretical study
  93. New insights into the electrophilic aromatic substitution mechanism of tricyanovinylation reaction involving tetracyanoethylene and N,N-dimethylaniline: An interpretation based on density functional theory calculations
  94. Theoretical study on selectivity trends in (N -heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models
  95. 3‐Alkenyltyrosines Accessed by Suzuki–Miyaura Coupling: A Key Intermediate in the Synthesis and Mechanistic Study of Povarov Multicomponent Reactions
  96. Synthesis, X-ray crystallographic, spectroscopic and computational studies of aminothiazole derivatives
  97. Facile synthesis, single crystal analysis, and computational studies of sulfanilamide derivatives
  98. Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect
  99. N-Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki–Heck Catalytic Cycles
  100. Mechanistic Options for the Morita–Baylis–Hillman Reaction ( n ?→?π*)
  101. Iodine(III)-Mediated Ring Contraction of 1,2-Dihydronaphthalenes: Mechanistic Insight by Computational Investigations
  102. Intermolecular Noncovalent Hydroxy-Directed Enantioselective Heck Desymmetrization of Cyclopentenol: Computationally Driven Synthesis of Highly Functionalized cis-4-Arylcyclopentenol Scaffolds
  103. An experimental and theoretical study into the facile, homogenous (N-heterocyclic carbene)2-Pd(0) catalyzed diboration of internal and terminal alkynes
  104. Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods
  105. A computational view on the reactions of hydrocarbons with coinage metal complexes
  106. On the thermal Pummerer rearrangement of substituted sulfoxides
  107. Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms
  108. The role of cyclobutenes in gold(i)-catalysed skeletal rearrangement of 1,6-enynes
  109. Mechanism of Side Reactions in Alkane CH Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes-A DFT Study
  110. A DFT Study of the Effect of the Ligands in the Reductive Elimination from Palladium Bis(allyl) Complexes
  111. The Mechanism of the Catalytic Functionalization of Haloalkanes by Carbene Insertion: An Experimental and Theoretical Study
  112. Vinyl Acetate Synthesis on Homogeneous and Heterogeneous Pd-Based Catalysts: A Theoretical Analysis on the Reaction Mechanisms
  113. C−C Reductive Elimination in Palladium Complexes, and the Role of Coupling Additives. A DFT Study Supported by Experiment
  114. Mechanistic insights into the transmetalation step of a Suzuki–Miyaura reaction of 2(4)-bromopyridines: characterization of an intermediate
  115. Bidentate phosphines as ligands in the palladium-catalyzed intramolecular arylation: the intermolecular base-assisted proton abstraction mechanism
  116. Proton-Abstraction Mechanism in the Palladium-Catalyzed Intramolecular Arylation:  Substituent Effects
  117. A Valuable, Inexpensive CuI/N-Heterocyclic Carbene Catalyst for the Selective Diboration of Styrene
  118. Descrições estruturais cristalinas de zeólitos
  119. Mechanism of Alkane C−H Bond Activation by Copper and Silver Homoscorpionate Complexes
  120. Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls
  121. A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System
  122. Cálculos teóricos de afinidades por próton de n-alquilaminas usando o método ONIOM
  123. Proton Abstraction Mechanism for the Palladium-Catalyzed Intramolecular Arylation
  124. Computational Characterization of the Role of the Base in the Suzuki−Miyaura Cross-Coupling Reaction
  125. Aspectos técnicos envolvidos na construção de um "cluster beowulf"
  126. Spectroscopic evidence for a preferential location of lidocaine inside phospholipid bilayers
  127. Mechanism of Palladium-Catalyzed Cross-Coupling Reactions