All Stories

  1. A Noncovalent Binding Strategy to Capture Noble Gases, Hydrogen and Nitrogen
  2. Predicting reduction potentials of 1,3,6-triphenyl fulvenes using molecular electrostatic potential analysis of substituent effects
  3. Sumanene: an efficient π-bowl for dihydrogen storage
  4. Assessment of the electron donor properties of substituted phenanthroline ligands in molybdenum carbonyl complexes using molecular electrostatic potentials
  5. An Unsymmetrical Squaraine-Dye-Based Chemical Platform for Multiple Analyte Recognition
  6. meso -Aryl [20]π Homoporphyrin: The Simplest Expanded Porphyrin with the Smallest Möbius Topology
  7. meso -Aryl [20]π Homoporphyrin: The Simplest Expanded Porphyrin with the Smallest Möbius Topology
  8. Electrostatics for probing lone pairs and their interactions
  9. Mechanistic studies on acetylene cyclotrimerization catalyzed by Grubbs first and second generation catalysts
  10. A Supramolecular Nanocomposite as a Near-Infrared-Transmitting Optical Filter for Security and Forensic Applications
  11. Dihydrogen Binding Affinity of Polyatomic Anions: A DFT Study
  12. A DFT study on 1,4-dihydro-1,4-azaborinine annulated linear polyacenes: Absorption spectra, singlet-triplet energy gap, aromaticity, and HOMO-LUMO energy modulation
  13. Interpreting Oxidative Addition of Ph–X (X = CH3, F, Cl, and Br) to Monoligated Pd(0) Catalysts Using Molecular Electrostatic Potential
  14. Metal-Free Multiple Carbon–Carbon and Carbon–Hydrogen Bond Activations via Charge-Switching Mechanism in Unstrained Diindolylmethanes
  15. Lower Rim-Modified Calix[4]arene–Bentonite Hybrid System as a Green, Reversible, and Selective Colorimetric Sensor for Hg2+ Recognition
  16. Theoretical evidence for bond stretch isomerism in Grubbs olefin metathesis
  17. Quantification of Thermodynamic Hydridicity of Hydride Complexes of Mn, Re, Mo, and W Using the Molecular Electrostatic Potential
  18. Ammonia Borane Clusters: Energetics of Dihydrogen Bonding, Cooperativity, and the Role of Electrostatics
  19. Massive dihydrogen uptake by anionic carbon chains
  20. Molecular electrostatic potential analysis of non-covalent complexes
  21. [40]π Fused and Nonfused Core-Modified Nonaphyrins: Syntheses and Structural Diversity
  22. Correlation and Prediction of Redox Potentials of Hydrogen Evolution Mononuclear Cobalt Catalysts via Molecular Electrostatic Potential: A DFT Study
  23. [32]π Fused Core-Modified Heptaphyrin with Möbius Aromaticity
  24. Planar tetracoordinate carbon in tungstenacyclobutadiene from alkyne metathesis and expanded structures
  25. Carbon rings: a DFT study on geometry, aromaticity, intermolecular carbon–carbon interactions and stability
  26. The remarkable ability of anions to bind dihydrogen
  27. Quantification and classification of substituent effects in organic chemistry: a theoretical molecular electrostatic potential study
  28. A DFT study on dihydropyrazine annulated linear polyacenes: aromaticity, stability and HOMO–LUMO energy modulation
  29. Pincer Ligand Modifications To Tune the Activation Barrier for H2 Elimination in Water Splitting Milstein Catalyst
  30. Stackabilization: self-assembling bispidinophanes
  31. A 6,11,16-Triarylbiphenylcorrole with an adj -CCNN Core: Stabilization of an Organocopper(III) Complex
  32. A 6,11,16-Triarylbiphenylcorrole with an adj -CCNN Core: Stabilization of an Organocopper(III) Complex
  33. Aromatization Energy and Strain Energy of Buckminsterfullerene from Homodesmotic Reactions
  34. A supramolecular approach to metal ion sensing: cystine-based designer systems for Cu2+, Hg2+, Cd2+ and Pb2+ sensing
  35. Intermolecular carbon–carbon, nitrogen–nitrogen and oxygen–oxygen non-covalent bonding in dipolar molecules
  36. Strategies for optimizing the performance of carbazole thiophene appended unsymmetrical squaraine dyes for dye-sensitized solar cells
  37. Computational prediction of cyclometalated IrIII, RhIII and CoIII amido complexes to capture up to three CO2 molecules
  38. Hypercoordinate β-carbon in Grubbs and Schrock olefin metathesis metallacycles
  39. Non-covalent intermolecular carbon–carbon interactions in polyynes
  40. Metal- and Ligand-Assisted CO2 Insertion into Ru–C, Ru–N, and Ru–O Bonds of Ruthenium(II) Phosphine Complexes: A Density Functional Theory Study
  41. Nickel(II) Complexes of Pentadentate N5 Ligands as Catalysts for Alkane Hydroxylation by Usingm-CPBA as Oxidant: A Combined Experimental and Computational Study
  42. Anion Receptors Based on Highly Fluorinated Aromatic Scaffolds
  43. Accurate binding energies of hydrogen, halogen, and dihydrogen bonded complexes and cation enhanced binding strengths
  44. Cooperativity and cluster growth patterns in acetonitrile: A DFT study
  45. A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen, and Dihydrogen Bonds
  46. Lone Pairs: An Electrostatic Viewpoint
  47. Designing metal hydride complexes for water splitting reactions: a molecular electrostatic potential approach
  48. Fused core-modified planar antiaromatic 32π heptaphyrins: unusual synthesis and structural diversity
  49. Cysteine-based fluorescence “turn-on” sensors for Cu2+ and Ag+
  50. Role of base assisted proton transfer in N-heterocyclic carbene-catalyzed intermolecular Stetter reaction
  51. Conformational Change from a Twisted Figure-Eight to an Open-Extended Structure in Doubly Fused 36π Core-Modified Octaphyrins Triggered by Protonation: Implication on Photodynamics and Aromaticity
  52. Resonance Enhancement via Imidazole Substitution Predicts New Cation Receptors
  53. Autotandem Aromatization–Dearomatization Pathways for PNP-RuII-Catalyzed Formation of Imine and Hydrogen from Alcohol and Amine
  54. Trans and Cis Influences in Hypervalent Iodine(III) Complexes: A DFT Study
  55. Chain Folding Controlled by an Isomeric Repeat Unit: Helix Formation versus Random Aggregation in Acetylene-Bridged Carbazole-Bipyridine Co-Oligomers
  56. Dimer radical cation of 4-thiouracil: a pulse radiolysis and theoretical study
  57. DFT Prediction of Multitopic N-Heterocyclic Carbenes Using Clar’s Aromatic Sextet Theory
  58. Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09
  59. Highly selective and sensitive colourimetric detection of Hg2+ ions by unsymmetrical squaraine dyes
  60. 1,3-Metal–Carbon Bonding Predicts Rich Chemistry at the Edges of Aromatic Hydrocarbons
  61. Molecular electrostatics for probing lone pair–π interactions
  62. 1,3-Metal–Carbon Bonding and Alkyne Metathesis: DFT Investigations on Model Complexes of Group 4, 5, and 6 Transition Metals
  63. 1,3-Phenyl linked urea-based receptors for anions and the facile cyclization to imidazolidinedione
  64. Accurate Prediction of Cation−π Interaction Energy Using Substituent Effects
  65. ChemInform Abstract: Novel Semisquaraine Regioisomers: Isolation, Divergent Chemical Reactivity and Photophysical Properties.
  66. DPPH Radical Scavenging Activity of Tricin and Its Conjugates Isolated from “Njavara” Rice Bran: A Density Functional Theory Study
  67. Theoretical study of the addition and abstraction reactions of hydroxyl radical with uracil
  68. Assessment of Stereoelectronic Factors That Influence the CO2 Fixation Ability of N-Heterocyclic Carbenes: A DFT Study
  69. DFT study on the mechanism of water-assisted dihydrogen elimination in group 6 octahedral metal hydride complexes
  70. NMR characterization of substituent effects in cation–π interactions
  71. Quantification of the Trans Influence in Hypervalent Iodine Complexes
  72. 5,5-Diaryldipyrromethanes: syntheses and anion binding properties
  73. NHC catalyzed CO2 fixation with epoxides: Probable mechanisms reveal ter molecular pathway
  74. Mechanisms of Reductive Eliminations in Square Planar Pd(II) Complexes: Nature of Eliminated Bonds and Role oftransInfluence
  75. Molecular fluorescent probe for Zn2+ based on 2-(2-nitrostyryl)-8-methoxyquinoline
  76. Quantitative Assessment of Substituent Effects on Cation−π Interactions Using Molecular Electrostatic Potential Topography
  77. Water Splitting Promoted by a Ruthenium(II) PNN Complex: An Alternate Pathway through a Dihydrogen Complex for Hydrogen Production
  78. A higher energy conformer of (S)-proline is the active catalyst in intermolecular aldol reaction: Evidence from DFT calculations
  79. Assessment of Steric and Electronic Effects of N-Heterocyclic Carbenes in Grubbs Olefin Metathesis Using Molecular Electrostatic Potential
  80. Substituent Effects in Cation−π Interactions: A Unified View from Inductive, Resonance, and Through-Space Effects
  81. Bond dissociation energies of ligands in square planar Pd(II) and Pt(II) complexes: An assessment using trans influence
  82. Role of stereoelectronic features of imine and enamine in (S)-proline catalyzed mannich reaction of acetaldehyde: An in silico study
  83. Assessment of Stereoelectronic Effects in Grubbs First-Generation Olefin Metathesis Catalysis Using Molecular Electrostatic Potential
  84. Novel semisquaraine regioisomers: isolation, divergent chemical reactivity and photophysical properties
  85. Mechanism of epoxide hydrolysis in microsolvated nucleotide bases adenine, guanine and cytosine: A DFT study
  86. Appraisal of Through-Bond and Through-Space Substituent Effects via Molecular Electrostatic Potential Topography
  87. Direct 1−3 Metal−Carbon Bonding and Planar Tetracoordinated Carbon in Group 6 Metallacyclobutadienes†
  88. Density Functional Theory Study of Gas Phase Hydrolysis of Titanium Tetrachloride
  89. 2-Thia-1,3,5-triaza-7-phosphaadamantane-2,2-dioxide Revisited: Computational and Experimental Studies of a Neglected Phosphine
  90. Comparison of aromatic NH···π, OH···π, and CH···π interactions of alanine using MP2, CCSD, and DFT methods
  91. ChemInform Abstract: Face Selectivity in Electrophilic Additions to Methylenenorsnoutanes: Relative Importance of Through-Space, Through-Bond and Electrostatic Interactions.
  92. Analysis of structural water and CH···π interactions in HIV-1 protease and PTP1B complexes using a hydrogen bond prediction tool, HBPredicT
  93. Use of Molecular Electrostatic Potential at the Carbene Carbon as a Simple and Efficient Electronic Parameter of N-heterocyclic Carbenes†
  94. Quantification of mutual trans influence of ligands in Pd(ii) complexes: a combined approach using isodesmic reactions and AIM analysis
  95. Conformational control in a bipyridine linked π-conjugated oligomer: cation mediated helix unfolding and refolding
  96. Pictorial representation and validation of Clar's aromatic sextet theory using molecular electrostatic potentials
  97. An electrostatic scale of substituent resonance effect
  98. ChemInform Abstract: Modified 26 and 28π Hexaphyrins wiht Five meso-Links: Optical, Redox, and Structural Properties.
  99. Typical aromatic noncovalent interactions in proteins: A theoretical study using phenylalanine
  100. Modified 26 and 28 π Hexaphyrins with Fivemeso-Links: Optical, Redox, and Structural Properties
  101. Quantification of substituent effects using molecular electrostatic potentials: additive nature and proximity effects
  102. Anomalous reaction of oxide radical ion with 5-azacytosines: An experimental and theoretical study
  103. C−H Bond Activation through σ-Bond Metathesis and Agostic Interactions: Deactivation Pathway of a Grubbs Second-Generation Catalyst
  104. Oxidation of cinnamic acid derivatives: A pulse radiolysis and theoretical study
  105. Liquid Crystalline Phase Behavior of High Molecular Weight DNA: A Comparative Study of the Influence of Metal Ions of Different Size, Charge and Binding Mode
  106. Pyridine‐Catalyzed Stereoselective Addition of Acyclic 1,2‐Diones to Acetylenic Esters: Synthetic and Theoretical Studies of an Unprecedented Rearrangement
  107. Theoretical studies on the carcinogenicity of polycyclic aromatic hydrocarbons
  108. Role of structural water molecule in HIV protease-inhibitor complexes: A QM/MM study
  109. Molecular Packing and Solid-State Fluorescence of Alkoxy-Cyano Substituted Diphenylbutadienes:  Structure of the Luminescent Aggregates
  110. Use of molecular electrostatic potential for quantitative assessment of inductive effect
  111. Theoretical studies on the carcinogenic activity of diol epoxide derivatives of PAH: proton affinity and aromaticity as decisive descriptors
  112. Quantitative Assessment of the Stereoelectronic Profile of Phosphine Ligands
  113. Rapid reduction and complexation of vanadium by 1-phenyl-3-methyl-4-toluoyl-5-pyrazolone: Spectroscopic characterization and structure modelling
  114. Synthesis of poly(N-isopropylacrylamide) copolymer containing anhydride and imide comonomers – A theoretical study on reversal of LCST
  115. One-Pot Synthesis of Core-Modified Rubyrin, Octaphyrin, and Dodecaphyrin: Characterization and Nonlinear Optical Properties
  116. Photochromic Dibenzobarrlenes:  Long-Lived Triplet Biradical Intermediates
  117. In Situ Synthesis of Metal Nanoparticles and Selective Naked-Eye Detection of Lead Ions from Aqueous Media
  118. Intramolecular Hydrogen Bond Energy in Polyhydroxy Systems:  A Critical Comparison of Molecular Tailoring and Isodesmic Approaches
  119. A Base-Sugar−Phosphate Three-Layer ONIOM Model for Cation Binding:  Relative Binding Affinities of Alkali Metal Ions for Phosphate Anion in DNA
  120. Molecular Recognition in an Organic Host–Guest Complex: CH···O and CH···π Interactions Completely Control the Crystal Packing and the Host–Guest Complexation
  121. Meso—meso Linked Core Modified 22π Smaragdyrins with Unusual Absorption Properties.
  122. Design and synthesis of squaraine based near infrared fluorescent probes
  123. Electrostatic Potential Minimum of the Aromatic Ring as a Measure of Substituent Constant
  124. Interplay of dual reactivity in the reaction of pentafulvenes with 1,2,4-triazoline-3,5-diones: experimental and theoretical investigations
  125. Aromaticity Driven Rupture of CN and CC Multiple Bonds
  126. Rearrangement of 1,3-Dipolar Cycloadducts Derived from Bis(phenylazo)stilbene:  A DFT Level Mechanistic Investigation#
  127. Nature of α,β-CCC agostic bonding in metallacyclobutanes
  128. 22π Smaragdyrin Molecular Conjugates with Aromatic Phenylacetylenes and Ferrocenes:  Syntheses, Electrochemical, and Photonic Properties
  129. Role of Mg2+and Ca2+in DNA Bending:  Evidence from an ONIOM-Based QM-MM Study of a DNA Fragment
  130. Molecular Electrostatic Potential Approach to Determining the Steric Effect of Phosphine Ligands in Organometallic Chemistry†
  131. [6+3] Cycloaddition of pentafulvenes with 3-oxidopyrylium betaine: a novel methodology toward the synthesis of 5–8 fused oxabridged cyclooctanoids
  132. Aromaticity-Driven Rupture of CN Triple and CC Double Bonds:  Mechanism of the Reaction between Cp2Ti(C4H4) and RCN
  133. An isodesmic reaction based approach to aromaticity of a large spectrum of molecules
  134. Sterically encumbered regioselective cycloaddition of a calixarene derived bis(spirodienone) with 1,2-benzoquinones
  135. Meso–meso linked core modified 22π smaragdyrins with unusual absorption properties
  136. A squaraine-based chemosensor for Hg2+ and Pb2+
  137. Theoretical Study of the Formation of a Benzene Cobalt Complex from Cobaltacyclopentadiene and Acetylene
  139. α,β-(C–C–C) Agostic bonds in transition metal based olefin metathesis catalyses
  140. Orbital Interactions in the Ruthenium Olefin Metathesis Catalysts
  141. C−C Bond Cleavage of Acetonitrile by a Carbonyl Iron Complex with a Silyl Ligand
  142. Rearrangement of the Cyclohexadiene Derivatives of C60 to Bis(fulleroid) and Bis(methano)fullerene: Structure, Stability, and Mechanism.
  143. Rearrangement of the Cyclohexadiene Derivatives of C60to Bis(fulleroid) and Bis(methano)fullerene:  Structure, Stability, and Mechanism
  144. A Novel Photorearrangement of a Cyclohexadiene Derivative of C60
  145. Accurate Calculation of Aromaticity of Benzene and Antiaromaticity of Cyclobutadiene:  New Homodesmotic Reactions
  146. Quantifying the Electronic Effect of Substituted Phosphine Ligands via Molecular Electrostatic Potential
  147. A Molecular Electrostatic Potential Bond Critical Point Model for Atomic and Group Electronegativities
  148. Migration Tendencies of Group 14 Element Ligands in the Coordination Sphere of Cationic Phosphenium Iron Complexes
  149. Revisiting Markovnikov Addition to Alkenes via Molecular Electrostatic Potential
  150. A Consistent Approach toward Atomic Radii
  151. Conjugation Involving Nitrogen Lone-Pair Electrons:  Can It Lead to Stable Multiply Charged Cations?
  152. Molecular Electrostatic Potential and Electron Density Topography:  Structure and Reactivity of (substituted arene)Cr(CO) 3 Complexes
  153. Ab Initio Structure and Vibrational Frequencies of (CF 3 SO 2 ) 2 N - Li + Ion Pairs
  154. Clar's Aromatic Sextet Theory Revisited via Molecular Electrostatic Potential Topography
  155. A Novel Electrostatic Approach to Substituent Constants:  Doubly Substituted Benzenes J. Am. Chem. Soc. 1998 , 120 , 7049−7055
  156. A Novel Electrostatic Approach to Substituent Constants:  Doubly Substituted Benzenes
  157. Theoretical studies on the structure of M + BF − 4 ion pairs M = Li + , NH + 4 : the role of electrostatics and electron correlation
  158. Face selectivity in electrophilic additions to methylenenorsnoutanes: relative importance of through-space, through-bond and electrostatic interactions
  159. Electrostatic Potential as a Harbinger of Cation Coordination:  CF 3 SO 3 - Ion as a Model Example
  160. Electronic Perturbations of the Aromatic Nucleus:  Hammett Constants and Electrostatic Potential Topography †
  161. Basis set dependence of the molecular electrostatic potential topography. A case study of substituted benzenes