Journal of Physical Organic Chemistry

Article	Citations
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Validation of valence bond and molecular orbital models in analyzing the anionic hyperconjugation effect on the stability of alkyl and fluorinated carbanions in gaseous phase	24
A DFT study on the reaction pathway involved in the metal‐ion‐templated synthesis of benzo‐21‐crown‐7(B21C7) from catechol and hexaethylene glycol ditosylate in the presence of base	23
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	21
Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	20
Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	20
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An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	17
A Molecular Electron Density Theory Study for the Synthesis of Spirocyclic and Tricyclic Isoxazolines and Their Molecular Docking Evaluation for Antituberculosis Activity	16
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Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition	15
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Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	14
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Reaction of N‐Allenyl‐1H‐Pyrrole‐2‐Yl‐Carbaldehydes With Hydroxylamine: A Quantum Chemical Insight Into the Mechanism and Substituent Influence	10
Analysis of the relative stability of trigonal and tetrahedral boronate cyclic esters in terms of boronic acid and diol acidities and the strain release effect	10
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In‐Depth Insights Into the Excited State Intramolecular Proton Transfer of Biologically Active Triazene Derivatives of Oxazole	10
Hydropersulfide Donors: Mechanistic and Kinetic Insights With Biological and Potential Therapeutic Implications	9
Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels	9
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Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs	9
Cooperativity and topological hydrogen bonding in aromatic diol complexes	9
Cyclization of 2,4‐dinitronaphth‐1‐yl amino acids and their analogues to naphthimindazol‐N‐oxides: Kinetics and mechanism	9
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	8
Noncovalent Interactions Governing Self‐Assembly of Oligomeric Phenolic Surfactant Film Models	8
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	8
Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine	8
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Molecular structure and conformational properties of triflamide derivatives in the gas phase—Part II: 6‐Iodo‐3‐(triflamidomethyl)‐4‐triflyl‐1,4,2,7‐oxaazadisilepane and 2,2,4,4‐tetramethyl‐6,8‐bis (tr	7
Theoretical Study on ESIPT for NHBQ‐NO2 and NHBQ‐NH2: A DFT/TDDFT Study	7
Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated‐oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes	7
Computational studies on exothermic carbon–carbon bond cleavages	7
Electrical conductivity and species distribution of aluminum chloride and 1‐butyl‐3‐methylimidazolium chloride ionic liquid electrolytes	7
Аntihydroperoxide/Antioxidant Action of Selected Organoselenium Compounds: A Mechanistic and Analytical Insight	7
Looking inside: Analysis of keto‐enol equilibrium using agent‐based models	7
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Revisiting the formation mechanism of diarylamines via Smiles rearrangement	6
Hierarchical Molecular Structure–Based Method to Estimate the Normal Boiling Point of Aliphatic Oxygen‐Containing Organic Compounds	6
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	6
Peripheral structural modification for devising push–pull strategy into 1,3,5‐triaryl‐2‐pyrazoline‐based compounds for nonlinear optical insights via density functional theory approach	6
Impact of Methylene and Azo Linkages Towards Thermal Stabilization of Nitroform Compounds	6
Barry Carpenter—Pioneering physical organic chemist, teacher, mentor, and friend	6
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	6
Energetics for Hydrogen Atom Transfer by Ketyl Radicals: Is Thermodynamics on Your Side?	6
The adhesive energies between Poly(3‐hexylthiophene) and Polyvinylpyrrolidone for organic electronic devices: Hybrid‐exchange density‐functional‐theory studies	6
Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds	6
Deciphering the Importance of Weak CH…O and CH…π Interactions in S‐Propyl (E)‐2‐(1,1‐Dioxido‐2‐Propylbenzo[d]Isothiazol‐3(2H)‐ylidene)‐1‐Propylhydra	6
Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction	6
Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes	6
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An unexpected isomerisation of Isoquinuclidines	6
Theoretical Study on the Prooxidant Activity of α‐ and β‐Lapachones in Aqueous Media	6
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	5
Solvent Effects on the Reactivity of a Phenolate Betaine: Kinetics and Theoretical Calculations of Transition‐State Solvation	5
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Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	5
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On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study	5
Proton transfer theoretical study catalyzed by 5‐chlorouracil	5
Kinetics of Double‐Bond Isomerizations Among 1‐Octene and cis and trans Linear Internal Octenes on Dry Amberlyst15 Catalyst: Adsorbed Alcohol Becomes an Active Site	5
Cyclic and linear germylenes as ligands: DFT study	4
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	4
Solvent effect on adsorption of benzylidene oxindole to C20 nanocage: A DFT approach	4
Finding the right balance between tertiary amine steric effect and solvent polarity for the regioselectivity and kinetics of epichlorohydrin acetolysis	4

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Theoretical study on oxidation mechanism of fluorescent probe, coumarin‐7‐pinacolboronate by various reactive oxygen species	4
Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	4
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Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	4
On the Photosensitizer Activity From Psoralen in Lipid and Aqueous Media: A Theoretical Study	4
Synthesis, characterization and computational studies for (2′S*,3R*,3′S*,8a′R*)‐2′,3′‐bis(ethoxycarbonyl)‐2‐oxo‐2′,3′‐dihydro‐8a′H‐spiro[indoline‐3,1′‐indolizine]‐6′‐carbox	4
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Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches	4
Calculation of the Energy of Intramolecular Hydrogen Bonds Using the Clipping Method: The Case of ω‐X‐1‐Alkanols, X(CH2)nOH	4
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A new method for determining the intrinsic resistance energy of H‐atom transfer reaction and structure–activity relationship of H‐donating ability	4
Density functional theory study on frustrated Lewis pairs catalyzed C‐H activation of heteroarenes: Mechanism variation tuning by electronic effect	4
A Computational Review for Substituent Effect on the Fused Pyrrole Remote Hammick N ‐Heterocyclic Germylenes (RHNHGes) via the Adsorption Process to NCBC	4
Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3: A DFT investigation	4
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
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The Fundamental Origin of the Polar Contribution to Heat Capacity Changes in Hydration in an Aqueous Solution	4
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Antioxidant and anticancer properties of plant‐based bioactive flavonoids cardamonin and alpinetin: A theoretical insight from •OOH antiradical and Cu (II) chelation mechanisms	3
Theoretical investigations on N2H5N5/PDO cocrystal via a first‐principles study	3
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Paving the Way Toward New Push‐Pull Superbases in the Gas Phase by an Effective DFT Approach: The Case of a New Structurally Complex Molecule, 5‐Aminopyrrole‐2‐Amidine	3
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Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients	3
Density functional theory for exploration of chemical reactivity: Successes and limitations	3
Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	3
Computational Insight to Stereochemical Control on Conjugate Addition of Pyrroloalkenyl Thiol on Activated Alkyne	3
Theoretical descriptions on novel heteroatoms analogs of Hammick silylenes using density functional theory	3
Undergraduate Research in Computational Physical Organic Chemistry: Unleashing the Predictive Power of Nonstationary Points	3
Life and Science With Dr. Matthew Platz	3
Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study	3
Tetra(4‐hexylphenyl) [3]‐ and [5]Cumulenes	3
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Thallium(III) Complexes of a Chlorophyll‐ a Derivative Asymmetrically Coordinated With Single Axial Anionic Ligands	3
Rigidity Analysis of Hydride Tunneling‐Ready States From Secondary Kinetic Isotope Effects and Hammett Correlations: Relating to the Temperature Dependence of Kinetic Isotope Effects	3
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	3
Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	3
Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	3
Enhanced Mobility of Electrons via the Peripheral and Spacer Moieties Into Perylene Diimide‐Based Compounds Lead to Promising Photovoltaic Properties: A DFT/TD‐DFT Insight	3
Excited‐state tautomerization of cytidine in water solution when exposed to UVC light	3
Machine Learning Enabling the Prediction of Activation Energies of SPAAC	3
Designing of PC31BM‐based acceptors for dye‐sensitized solar cell	3
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Oxidation Reaction of Dihydroazolopyridines: Quantum Chemical Study	2
Photochemistry of N ‐Substituted, N ′‐Tosyl Diphenyl Sulfondiimines	2
Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent	2
Electrophilic substitution reactivity prediction of crown ether derivatives	2
Stacked antiaromaticity in the π‐congested space between the aromatic rings in the anthracene dimer	2
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An Ultrafast Time Resolved Infrared and Computational Study of the Photochemistry of Ethyl 2‐Diazo‐3,3,3‐Trifluoropropanoate (CF 3 CN	2
Retraction: Exploring the intermolecular interactions in carbon disulfide dimer: An ab initio study using an improved Lennard–Jones potential energy surface for physical insights	2
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A G4 approach to computing the Hammett substituent constants σp, σm, σ−, σ+, and σ+m	2
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Recognition of histidines with a synthetic zinc amino‐oxochlorin regioisomer via synergetic coordination and hydrogen bonding	2
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Exploring the oxidation chemistry of hydroxy naphthoic acid: An experimental and theoretical study	2
Aromaticity of the triplet states of corannulene and coronene	2
Density Functional Theory Study of the Reductive Removal of Epoxide Oxygen From Small Polycyclic Aromatic Hydrocarbon Surface	2
Electronic structure of 1,3‐diphenyl‐2‐azaallenyl radical cation	2
Density functional theory‐based rapid and accurate estimation of reduction potentials of acridinium derivatives in ground and excited state	2
Polyethylene crosslinking using the epoxy‐anhydride reaction I: A strategy for a curing process with high thermal sensitivity	2
Aromaticity and Photoreactivity of 4‐ and 3‐Nitrenopyridine 1‐Oxides and Phenylnitrene	2
Effect of N, S atoms on the mechanisms of H‐transfer for five‐membered nitrogen‐containing heterocycles	2
Mechanism of the desulfurization route of the reduction of SO2 on carbons. Dimerization of Disulfur and Tetrasulfur	2
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Computational and Experimental Exploration of Di‐Iodo‐Based Schiff Bases as Esterase Inhibitors: Single Crystal and Spectral Insights	2
Competition of C–F, C–S, and S–F Bond Activation in SF5CF3 Using N‐Heterocyclic Olefins Derivatives: A Computational Study	2
Insights Into Intramolecular Charge Transfer in a Benzoxazole‐Substituted TAPP Derivative: Solvent Effects and DFT Analysis	2
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Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes	2
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Factors Affecting Nitrogen Atom Inversion in the Solid State	2
Mechanistic Studies on DNA Damage via Independent Generation of Purine Reactive Intermediates	2
DFT investigations on the mechanisms and kinetics for the DMS + O3 reaction	2
A study of the global and local aromaticity of hetero[8]circulenes	1
Solution‐Phase Photon Upconversion With Sensitizer/4,4′‐Substituted 9,10‐Diphenylanthracene Mixtures	1
Structure–activity relationship of alkanes and alkane derivatives for the abilities of C(sp3)H bonds toward their H‐atom transfer reactions	1
Citrate‐Based Ionic Liquids for CO2 Capture—A Computational Approach Toward Environmentally Benign Ionic Liquid Anions	1
Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes	1
Incorporation of graphene oxide to metal‐free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study	1
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Deciphering the Mechanism Behind the Fe/I2 Catalyzed Ortoleva–King Type Reaction: A DFT Study	1
Solvent‐polarity‐dependent excited‐state behaviors for 2‐(2‐hydroxyphenyl) benzothiazole‐5‐(9H‐carbazol‐9‐yl)phenol fluorophore: A theoretical study	1
Tautomerism, Conformational Analysis, and Intramolecular Interactions in Triketone–Chalcogenazole Hybrids	1
Synthesis, Solubilization, and Photophysical Properties of Polyfluorinated Pentacene Dimers	1
One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate	1
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Polybenzenoid Hydrocarbons in the S 1 State: Simple Structural Motifs Predict Electronic Properties and (Anti)aromaticity	1
Assembling properties of 3,6‐dinitropyrazolo‐[4,3‐c]pyrazole‐based energetic compounds	1
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Synthesis of 3‐arylated chlorophyll‐a derivatives via Diels–Alder reaction and their atropisomerism	1
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Organic triplets as free radical pairs: Everything old is new again	1
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Substituted effects on bonding characteristics of cyclopentane‐1,3‐diyl diradicals monitored by time‐resolved infrared spectroscopy	1
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Excited‐state aromaticity and antiaromaticity special issue	1
Insights into atomic‐electronegativity‐controlled excited state intramolecular proton transfer behavior for the novel oxazolonapthoimidazo[1,2‐a]‐pyridine (ONIP) compound: A time‐dependent density fun	1
Hydrolysis of phosphate diester catalyzed by new mononuclear copper(II) complexes containing selenium ligands	1
The Dithiirane–Thiosulfine Equilibrium Revisited—A Computational Study of Structure, Thermodynamics and Kinetics	1
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Understanding photoenolization of O‐methyl acetophenone, and its subsequent [4 + 2] and 1,4 addition of its photoproduct from an aromaticity perspective	1
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Solvent effects on the sodium borohydride reduction of 2‐halocyclohexanones	1
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Molecular Structure of Dicyclopentadiene by Gas‐Phase Electron Diffraction and Theoretical Calculations	1
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Mechanistic and Curtin–Hammett Studies of the 1O2 Oxidation of a Prenyl Phenol and Phenolate Anion	1
Kinetic and Mechanistic Investigation of L‐Phenylalanine Oxidation by Alkaline Cu(III) Periodate in CPC Micellar Medium	1
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Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study	1
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Developing new derivatives of 3‐X‐4‐hydroxy‐2(1H)‐quinolone as quinoline‐based chemosensors for detecting fluoride: Theoretical study on nucleophilicity and hydrogen‐bonding via various analyse	1
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Aromaticity and antiaromaticity in monoheterocyclic three‐membered rings: Application of natural bond orbital theory	1
Synthesis, crystal structure, photoisomerization, and DFT studies of novel azo compounds based on imidazole	0
Electrophilicity and nucleophilicity scales at different DFT computational levels	0
A Theoretical Comparative Study on Thermal Stabilities of Ammonium Pentazolate and Its Cocrystals	0
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The increased Diels–Alder reactivity of umpolung tropone: analysis of individual atoms and bonds using QTAIM and IQA along complete IRC paths	0
Counter‐Anion‐Dependent Optical Properties of Cationic N22‐Methylated Chlorophyll‐a Derivatives	0
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Quantum chemical explanation and APT atomic charge index of substituent orienting effect proposed by DFT calculation and MO Theory	0
A Computational Prediction: Enhancing Visible Light Harvesting Through Minor Modification of Donor Moiety in Triphenylamine‐Based Dyes for DSSCs	0
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Kinetics and Mechanism of the Antioxidant Action of Phenothiazine and Its Derivatives in the Radical Chain Oxidation Reaction of Isopropyl Alcohol	0
Electrochemical Approaches For Barbier‐Like Carbon–Carbon Bond Formations: Cases of Allylations and Propargylations	0
Synthesis, characterization, and applications of cobalt bismuth layered double hydroxide nanoparticles: Physical insights towards a potential material as fuel additive and photocatalyst	0
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Experimental and theoretical study of optical properties of pyrromethene (PM‐597) laser dye in binary eco‐friendly solvent	0
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A theoretical study of solvent effect on the excited state intramolecular proton transfer of 3‐hydroxyflavone	0
Electronic and optical properties of lead‐free double perovskites A2BCl6 (A = Rb, Cs; B = Si, Ge, Sn) for solar cell applications: A systematic computational study	0
Comment on a Study on the Aromaticity of [n]Circulene ( n  = 3–8)	0
Effects of the β‐heteroatom and leaving group on neighbouring group participation in the gas phase: A density functional theory study	0
Unmasking a Pyrimidine‐Based Zwitterion: In Light of Crystal Structure, Weak Interactions, and Computational Studies	0
On the road to stable, isolable [4]cumulenes: Reactivity and cyclization reactions	0
Myths and Truths About Electrophilic Aromatic Substitution: The Particular Case of Fluorobenzene	0
Computational Studies of the Optoelectronic and Charge Transport Properties of Porphyrin and Corrole‐Based Molecules	0
Biological activity of some thiazolyl‐thiadiazines as BACE‐1 inhibitors for Alzheimer's disease in the light of density functional theory based quantum descriptors	0
A Theoretical Perspective on the Stereochemistry of Benzoanellated Aroyl‐X,N‐Ketene Acetal Derivatives	0
A theoretical study on blue‐green phosphorescent iridium (III) complexes with low‐efficiency roll‐off properties	0
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The Position of ‘Proton Transfer’ Phenomena in Case of Fluoride Detection: A Minireview	0
Torsional influences on cross‐conjugated thieno[3,4‐b]thiophene photochromes	0
Cooperativity and intermolecular hydrogen bonding in donor‐acceptor complexes of phenol and polyhydroxybenzenes	0
Charge localization in bis(dioxaborine) radical anions	0
Density functional theory study on gas‐phase microscopic basicity of some ketenimine derivatives and their isomers/tautomers	0
Halochromism of Phenol Red in Aqueous Solution: A Comparative Theoretical Analysis of Excitations of Dianion and Anion	0
Electronegativity effect on the ESIPT process of 4′‐N,N‐dimethylamino‐3‐hydroxyflavone (DMA3HF) and its derivatives	0
Dichlorocarbene: From Jack Hine to Robert Moss	0
Molecular Insights Into ESIPT‐Controlled Photophysics of Amazonian Xanthones: A DFT/TD‐DFT Study for Photoactive Antioxidant Design	0
Unexpected Inhibition of the Knoevenagel Condensation in Methanol by Iodonium Salt Served as Electrophilic Activator	0
Rotamerism and tautomerism in hydrazone derivatives of ethylacetoacetate: Spectroscopic features, Hammett relationships, and computational calculations	0
Structures and absolute configurations of excoecoumarins A and B studied by experimental and theoretical NMR and circular dichroism spectra	0
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