Journal of Physical Organic Chemistry

Article	Citations
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An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	23
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	23
A Molecular Electron Density Theory Study for the Synthesis of Spirocyclic and Tricyclic Isoxazolines and Their Molecular Docking Evaluation for Antituberculosis Activity	22
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	20
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	19
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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	17
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Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	16
Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	15
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Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	15
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Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	13
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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	12

Cyclization of 2,4‐dinitronaphth‐1‐yl amino acids and their analogues to naphthimindazol‐N‐oxides: Kinetics and mechanism	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
Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels	10
Mechanistic insights on the radical scavenging activity of oat avenanthramides	10
In‐Depth Insights Into the Excited State Intramolecular Proton Transfer of Biologically Active Triazene Derivatives of Oxazole	10
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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
Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine	9
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	9
Noncovalent Interactions Governing Self‐Assembly of Oligomeric Phenolic Surfactant Film Models	9
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	9
Theoretical Study on ESIPT for NHBQ‐NO2 and NHBQ‐NH2: A DFT/TDDFT Study	9
Electrical conductivity and species distribution of aluminum chloride and 1‐butyl‐3‐methylimidazolium chloride ionic liquid electrolytes	9
Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes	8
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Solvent effect on cycloaddition of C20 nanofullerene with indoline‐2‐one, at density functional theory	8
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	7
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
Аntihydroperoxide/Antioxidant Action of Selected Organoselenium Compounds: A Mechanistic and Analytical Insight	7
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	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
Revisiting the formation mechanism of diarylamines via Smiles rearrangement	7
Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction	7
Looking inside: Analysis of keto‐enol equilibrium using agent‐based models	7
Barry Carpenter—Pioneering physical organic chemist, teacher, mentor, and friend	7
Energetics for Hydrogen Atom Transfer by Ketyl Radicals: Is Thermodynamics on Your Side?	6
An unexpected isomerisation of Isoquinuclidines	6
Non‐statistical dynamics for the allene oxide to cyclopropanone conversion	6
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	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
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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
Theoretical Study on the Prooxidant Activity of α‐ and β‐Lapachones in Aqueous Media	6
On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study	6
Hierarchical Molecular Structure–Based Method to Estimate the Normal Boiling Point of Aliphatic Oxygen‐Containing Organic Compounds	6
The adhesive energies between Poly(3‐hexylthiophene) and Polyvinylpyrrolidone for organic electronic devices: Hybrid‐exchange density‐functional‐theory studies	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
Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	6
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Proton transfer theoretical study catalyzed by 5‐chlorouracil	5
Finding the right balance between tertiary amine steric effect and solvent polarity for the regioselectivity and kinetics of epichlorohydrin acetolysis	5
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Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches	5
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On the Photosensitizer Activity From Psoralen in Lipid and Aqueous Media: A Theoretical Study	5
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Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3: A DFT investigation	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
Theoretical study on oxidation mechanism of fluorescent probe, coumarin‐7‐pinacolboronate by various reactive oxygen species	5
A Computational Review for Substituent Effect on the Fused Pyrrole Remote Hammick N ‐Heterocyclic Germylenes (RHNHGes) via the Adsorption Process to NCBC	5
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Density functional theory study on frustrated Lewis pairs catalyzed C‐H activation of heteroarenes: Mechanism variation tuning by electronic effect	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
Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	4
Designing of PC31BM‐based acceptors for dye‐sensitized solar cell	4
Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	4
Machine Learning Enabling the Prediction of Activation Energies of SPAAC	4
Rigidity Analysis of Hydride Tunneling‐Ready States From Secondary Kinetic Isotope Effects and Hammett Correlations: Relating to the Temperature Dependence of Kinetic Isotope Effects	4
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The Fundamental Origin of the Polar Contribution to Heat Capacity Changes in Hydration in an Aqueous Solution	4
A new method for determining the intrinsic resistance energy of H‐atom transfer reaction and structure–activity relationship of H‐donating ability	4
Cyclic and linear germylenes as ligands: DFT study	4
Thallium(III) Complexes of a Chlorophyll‐ a Derivative Asymmetrically Coordinated With Single Axial Anionic Ligands	4
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Density functional theory for exploration of chemical reactivity: Successes and limitations	4
Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	4
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Calculation of the Energy of Intramolecular Hydrogen Bonds Using the Clipping Method: The Case of ω‐X‐1‐Alkanols, X(CH2)nOH	4
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
Solvent effect on adsorption of benzylidene oxindole to C20 nanocage: A DFT approach	4
Recent advances in morphologically controlled synthesis of graphene oxide‐based nanocomposite as catalyst and fuel additive	4
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	4
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	4
Theoretical descriptions on novel heteroatoms analogs of Hammick silylenes using density functional theory	3
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Theoretical investigations on N2H5N5/PDO cocrystal via a first‐principles study	3
A comprehensive theoretical analysis on the intermolecular hydrogen bond interactions with the Lewis bases having multiple hydrogen bonding abilities	3
Computational Insight to Stereochemical Control on Conjugate Addition of Pyrroloalkenyl Thiol on Activated Alkyne	3
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Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	3
Calculation of the relative basicity of three α,ω‐diphenylpolyenes with trifluoroacetic acid	3
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Mechanistic Studies on DNA Damage via Independent Generation of Purine Reactive Intermediates	3
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DFT investigations on the mechanisms and kinetics for the DMS + O3 reaction	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
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 study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	3
Life and Science With Dr. Matthew Platz	3
Mechanism of the desulfurization route of the reduction of SO2 on carbons. Dimerization of Disulfur and Tetrasulfur	3
A G4 approach to computing the Hammett substituent constants σp, σm, σ−, σ+, and σ+m	3
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Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	3
Tetra(4‐hexylphenyl) [3]‐ and [5]Cumulenes	3
Excited‐state tautomerization of cytidine in water solution when exposed to UVC light	3
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Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study	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
Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	3
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling	2
Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings	2
Aromaticity and Photoreactivity of 4‐ and 3‐Nitrenopyridine 1‐Oxides and Phenylnitrene	2
Density functional theory‐based rapid and accurate estimation of reduction potentials of acridinium derivatives in ground and excited state	2
Aromaticity of the triplet states of corannulene and coronene	2
Electronic structure of 1,3‐diphenyl‐2‐azaallenyl radical cation	2
The optical spectra of DMAC‐based molecules for organic light‐emitting diodes: Hybrid‐exchange density functional theory study	2
Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes	2
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The mechanisms and molecular properties about isomerization of resin acids, synthesis of acrylopimaric acid based on density functional theory calculation	2
Kinetic and Mechanistic Investigation of L‐Phenylalanine Oxidation by Alkaline Cu(III) Periodate in CPC Micellar Medium	2
Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study	2
Competition of C–F, C–S, and S–F Bond Activation in SF5CF3 Using N‐Heterocyclic Olefins Derivatives: A Computational Study	2
Excited‐state aromaticity and antiaromaticity special issue	2
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Insights Into Intramolecular Charge Transfer in a Benzoxazole‐Substituted TAPP Derivative: Solvent Effects and DFT Analysis	2
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Electrophilic substitution reactivity prediction of crown ether derivatives	2
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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
Recognition of histidines with a synthetic zinc amino‐oxochlorin regioisomer via synergetic coordination and hydrogen bonding	2
Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent	2
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	2
Oxidation Reaction of Dihydroazolopyridines: Quantum Chemical Study	2
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Exploring the oxidation chemistry of hydroxy naphthoic acid: An experimental and theoretical study	2
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Quantitative comparison of the actual antioxidant activity of Vitamin C, Vitamin E, and NADH	2
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Computational and Experimental Exploration of Di‐Iodo‐Based Schiff Bases as Esterase Inhibitors: Single Crystal and Spectral Insights	2
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Polyethylene crosslinking using the epoxy‐anhydride reaction I: A strategy for a curing process with high thermal sensitivity	2
Effect of N, S atoms on the mechanisms of H‐transfer for five‐membered nitrogen‐containing heterocycles	2
Density Functional Theory Study of the Reductive Removal of Epoxide Oxygen From Small Polycyclic Aromatic Hydrocarbon Surface	2
Stacked antiaromaticity in the π‐congested space between the aromatic rings in the anthracene dimer	2
Tautomerism, Conformational Analysis, and Intramolecular Interactions in Triketone–Chalcogenazole Hybrids	2
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Computational analysis of peroxyl radical scavenging capacity of coumestrol: insights into kinetics and reaction mechanisms	1
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Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study	1
Citrate‐Based Ionic Liquids for CO2 Capture—A Computational Approach Toward Environmentally Benign Ionic Liquid Anions	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
The Dithiirane–Thiosulfine Equilibrium Revisited—A Computational Study of Structure, Thermodynamics and Kinetics	1
Organic triplets as free radical pairs: Everything old is new again	1
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A study of the global and local aromaticity of hetero[8]circulenes	1
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One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate	1
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A DFT Study of Electronic Inductive and Resonance Effects of Substituents on Concerted Two‐Proton‐Coupled Electron Transfer Between Catechol Derivatives and Superoxide	1
Light in SmI2‐mediated chemistry: Synthetic applications and mechanistic studies	1
Aromaticity and antiaromaticity in monoheterocyclic three‐membered rings: Application of natural bond orbital theory	1
A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory	1
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The Cleavage of RNA Model Compounds: The Interplay Between the Nucleophile and the Leaving Group	1
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Solvolytic behavior of some ferrocenylphenylmethyl‐4‐methoxypyridinium cations in various solvents	1
Physicochemical insights into the rational designing of new acceptor molecules by donor bridge modifications for efficient solar cells: In silico chemistry	1
Hydrolysis of phosphate diester catalyzed by new mononuclear copper(II) complexes containing selenium ligands	1
Polybenzenoid Hydrocarbons in the S 1 State: Simple Structural Motifs Predict Electronic Properties and (Anti)aromaticity	1
Deciphering the Mechanism Behind the Fe/I2 Catalyzed Ortoleva–King Type Reaction: A DFT Study	1
Incorporation of graphene oxide to metal‐free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study	1
Molecular Structure of Dicyclopentadiene by Gas‐Phase Electron Diffraction and Theoretical Calculations	1
Solvent‐polarity‐dependent excited‐state behaviors for 2‐(2‐hydroxyphenyl) benzothiazole‐5‐(9H‐carbazol‐9‐yl)phenol fluorophore: A theoretical study	1
Substituted effects on bonding characteristics of cyclopentane‐1,3‐diyl diradicals monitored by time‐resolved infrared spectroscopy	1
Solvent effects on the sodium borohydride reduction of 2‐halocyclohexanones	1
Insights into photo‐induced excited state intramolecular proton transfer behavior for the novel 2‐([1, 1′‐biphenyl]‐4‐yl)‐3‐hydroxy‐4H‐chromen‐4‐one system: Effects of solvent polarity	1
Self‐assembled supramolecular organogels of perylene diimide derivatives	1
Solution‐Phase Photon Upconversion With Sensitizer/4,4′‐Substituted 9,10‐Diphenylanthracene Mixtures	1
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Assembling properties of 3,6‐dinitropyrazolo‐[4,3‐c]pyrazole‐based energetic compounds	1
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Reactivity of bis(2‐chloroprop‐2‐enyl)sulfide in the system hydrazine hydrate/alkali: A quantum chemical insight	1
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Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes	1
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Synthesis of 3‐arylated chlorophyll‐a derivatives via Diels–Alder reaction and their atropisomerism	1
Understanding photoenolization of O‐methyl acetophenone, and its subsequent [4 + 2] and 1,4 addition of its photoproduct from an aromaticity perspective	1
Mechanistic and Curtin–Hammett Studies of the 1O2 Oxidation of a Prenyl Phenol and Phenolate Anion	1
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Structure–activity relationship of alkanes and alkane derivatives for the abilities of C(sp3)H bonds toward their H‐atom transfer reactions	1
A Computational Prediction: Enhancing Visible Light Harvesting Through Minor Modification of Donor Moiety in Triphenylamine‐Based Dyes for DSSCs	0
Capture of CO2by O, S, and Se substituted tripletN‐heterocyclic vinylidenes: a theoretical comparison	0
The increased Diels–Alder reactivity of umpolung tropone: analysis of individual atoms and bonds using QTAIM and IQA along complete IRC paths	0
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On the road to stable, isolable [4]cumulenes: Reactivity and cyclization reactions	0
Dynamic matching—Revisiting the Carpenter model	0
Torsional influences on cross‐conjugated thieno[3,4‐b]thiophene photochromes	0
Computational Studies of the Optoelectronic and Charge Transport Properties of Porphyrin and Corrole‐Based Molecules	0
Rotamerism and tautomerism in hydrazone derivatives of ethylacetoacetate: Spectroscopic features, Hammett relationships, and computational calculations	0
Counter‐Anion‐Dependent Optical Properties of Cationic N22‐Methylated Chlorophyll‐a Derivatives	0
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Effects of the β‐heteroatom and leaving group on neighbouring group participation in the gas phase: A density functional theory study	0
Electronegativity effect on the ESIPT process of 4′‐N,N‐dimethylamino‐3‐hydroxyflavone (DMA3HF) and its derivatives	0
Kinetic, Spectral and Mechanistic Regularities of New Reaction Systems With Chromogenic SN2‐Type Reaction for Detection of Epoxy Compounds	0
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Dichlorocarbene: From Jack Hine to Robert Moss	0
Myths and Truths About Electrophilic Aromatic Substitution: The Particular Case of Fluorobenzene	0
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MD simulations of diffusion of cyanobiphenyl molecules adsorbed on the graphene surface coated with alkane and alcohol molecules	0
Density functional theory study on gas‐phase microscopic basicity of some ketenimine derivatives and their isomers/tautomers	0
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Unmasking a Pyrimidine‐Based Zwitterion: In Light of Crystal Structure, Weak Interactions, and Computational Studies	0
Quantum chemical explanation and APT atomic charge index of substituent orienting effect proposed by DFT calculation and MO Theory	0
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