Journal of Physical Organic Chemistry

Article	Citations
Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	93
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	65
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A Molecular Electron Density Theory Study for the Synthesis of Spirocyclic and Tricyclic Isoxazolines and Their Molecular Docking Evaluation for Antituberculosis Activity	22
Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	20
An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	19
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	19
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	17
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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	16
Hamiltonian chemical kinetics for studying roaming in formaldehyde dissociation: Linear and nonlinear models	15
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Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	15
Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	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	13
In‐Depth Insights Into the Excited State Intramolecular Proton Transfer of Biologically Active Triazene Derivatives of Oxazole	11

Mechanistic insights on the radical scavenging activity of oat avenanthramides	11
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	11
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Cyclization of 2,4‐dinitronaphth‐1‐yl amino acids and their analogues to naphthimindazol‐N‐oxides: Kinetics and mechanism	10
Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs	10
Solvent effect on cycloaddition of C20 nanofullerene with indoline‐2‐one, at density functional theory	10
Cooperativity and topological hydrogen bonding in aromatic diol complexes	10
Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels	10
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	9
Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine	9
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	9
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Theoretical Study on ESIPT for NHBQ‐NO2 and NHBQ‐NH2: A DFT/TDDFT Study	9
Аntihydroperoxide/Antioxidant Action of Selected Organoselenium Compounds: A Mechanistic and Analytical Insight	8
Looking inside: Analysis of keto‐enol equilibrium using agent‐based models	8
Electrical conductivity and species distribution of aluminum chloride and 1‐butyl‐3‐methylimidazolium chloride ionic liquid electrolytes	8
Computational studies on exothermic carbon–carbon bond cleavages	8
Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated‐oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes	8
Effect of external electric field on hexadiene homolog C6H6(SiF2)3	8
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	8
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Non‐statistical dynamics for the allene oxide to cyclopropanone conversion	7
Hierarchical Molecular Structure–Based Method to Estimate the Normal Boiling Point of Aliphatic Oxygen‐Containing Organic Compounds	7
Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes	7
Barry Carpenter—Pioneering physical organic chemist, teacher, mentor, and friend	7
Revisiting the formation mechanism of diarylamines via Smiles rearrangement	7
Effects of Brønsted acid cocatalysts on the activities and selectivities of charge‐enhanced thiourea organocatalysts in Friedel–Crafts and oxa‐Pictet–Spengler reactions	7
Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction	7
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	7
On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study	6
Ligand effect on the stability, reactivity, and acidity of imidazolium systems	6
The adhesive energies between Poly(3‐hexylthiophene) and Polyvinylpyrrolidone for organic electronic devices: Hybrid‐exchange density‐functional‐theory studies	6
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Theoretical Study on the Prooxidant Activity of α‐ and β‐Lapachones in Aqueous Media	6
Experimental and theoretical investigation on the thermal isomerization reaction of tristriazolotriazines	6
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	6
An unexpected isomerisation of Isoquinuclidines	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
Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	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
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
Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates	5
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Proton transfer theoretical study catalyzed by 5‐chlorouracil	5
The Fundamental Origin of the Polar Contribution to Heat Capacity Changes in Hydration in an Aqueous Solution	5
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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
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	5
Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3: A DFT investigation	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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Theoretical study on oxidation mechanism of fluorescent probe, coumarin‐7‐pinacolboronate by various reactive oxygen species	5
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Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	5
Reaction of electrons trapped in cryogenic matrices with benzophenone	5
On the Photosensitizer Activity From Psoralen in Lipid and Aqueous Media: A Theoretical Study	5
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	5
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A Computational Review for Substituent Effect on the Fused Pyrrole Remote Hammick N ‐Heterocyclic Germylenes (RHNHGes) via the Adsorption Process to NCBC	5
A new method for determining the intrinsic resistance energy of H‐atom transfer reaction and structure–activity relationship of H‐donating ability	4
Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	4
Solvent effect on adsorption of benzylidene oxindole to C20 nanocage: A DFT approach	4
Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches	4
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	4
Recent advances in morphologically controlled synthesis of graphene oxide‐based nanocomposite as catalyst and fuel additive	4
Designing of PC31BM‐based acceptors for dye‐sensitized solar cell	4
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Direct dynamics simulation of the thermal O(3P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching	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
Cyclic and linear germylenes as ligands: DFT study	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
Density functional theory for exploration of chemical reactivity: Successes and limitations	4
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Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle	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
Density functional theory study on frustrated Lewis pairs catalyzed C‐H activation of heteroarenes: Mechanism variation tuning by electronic effect	4
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	4
Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	4
Thallium(III) Complexes of a Chlorophyll‐ a Derivative Asymmetrically Coordinated With Single Axial Anionic Ligands	4
Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	4
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Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	3
Calculation of the relative basicity of three α,ω‐diphenylpolyenes with trifluoroacetic acid	3
Computational Insight to Stereochemical Control on Conjugate Addition of Pyrroloalkenyl Thiol on Activated Alkyne	3
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
Antioxidant and anticancer properties of plant‐based bioactive flavonoids cardamonin and alpinetin: A theoretical insight from •OOH antiradical and Cu (II) chelation mechanisms	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
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Mechanism of the desulfurization route of the reduction of SO2 on carbons. Dimerization of Disulfur and Tetrasulfur	3
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DFT investigations on the mechanisms and kinetics for the DMS + O3 reaction	3
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A comprehensive theoretical analysis on the intermolecular hydrogen bond interactions with the Lewis bases having multiple hydrogen bonding abilities	3
Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients	3
Theoretical investigations on N2H5N5/PDO cocrystal via a first‐principles study	3
Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study	3
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A G4 approach to computing the Hammett substituent constants σp, σm, σ−, σ+, and σ+m	3
Theoretical descriptions on novel heteroatoms analogs of Hammick silylenes using density functional theory	3
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Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	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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Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	3
Theoretical insights into effects of solvent polarity on excited‐state N–H proton transfer behavior for a new fluorophore of 3‐tosylamino‐N‐cyclohexylphthalimide	3
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	3
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Gas‐phase experimental and computational studies of human hypoxanthine‐guanine phosphoribosyltransferase substrates: Intrinsic properties and biological implications	3
Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study	2
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Free‐radical catalyzed oxidation reactions with cyclohexene and cyclooctene with peroxides as initiators	2
Effect of N, S atoms on the mechanisms of H‐transfer for five‐membered nitrogen‐containing heterocycles	2
Stacked antiaromaticity in the π‐congested space between the aromatic rings in the anthracene dimer	2
Exploring the oxidation chemistry of hydroxy naphthoic acid: An experimental and theoretical study	2
Insights Into Intramolecular Charge Transfer in a Benzoxazole‐Substituted TAPP Derivative: Solvent Effects and DFT Analysis	2
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Aromaticity and Photoreactivity of 4‐ and 3‐Nitrenopyridine 1‐Oxides and Phenylnitrene	2
The optical spectra of DMAC‐based molecules for organic light‐emitting diodes: Hybrid‐exchange density functional theory study	2

The mechanisms and molecular properties about isomerization of resin acids, synthesis of acrylopimaric acid based on density functional theory calculation	2
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Oxidation Reaction of Dihydroazolopyridines: Quantum Chemical Study	2
Competition of C–F, C–S, and S–F Bond Activation in SF5CF3 Using N‐Heterocyclic Olefins Derivatives: A Computational Study	2
Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings	2
Tautomerism, Conformational Analysis, and Intramolecular Interactions in Triketone–Chalcogenazole Hybrids	2
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Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes	2
Quantitative comparison of the actual antioxidant activity of Vitamin C, Vitamin E, and NADH	2
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Density Functional Theory Study of the Reductive Removal of Epoxide Oxygen From Small Polycyclic Aromatic Hydrocarbon Surface	2
One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate	2
Density functional theory‐based rapid and accurate estimation of reduction potentials of acridinium derivatives in ground and excited state	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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A quest for substituent effects on novel diamino(phosphino)phosphinidenes using density functional theory method	2
Excited‐state aromaticity and antiaromaticity special issue	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
Polyethylene crosslinking using the epoxy‐anhydride reaction I: A strategy for a curing process with high thermal sensitivity	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
Electronic structure of 1,3‐diphenyl‐2‐azaallenyl radical cation	2
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Aromaticity of the triplet states of corannulene and coronene	2
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Solvent‐polarity‐dependent excited‐state behaviors for 2‐(2‐hydroxyphenyl) benzothiazole‐5‐(9H‐carbazol‐9‐yl)phenol fluorophore: A theoretical study	2
Recognition of histidines with a synthetic zinc amino‐oxochlorin regioisomer via synergetic coordination and hydrogen bonding	2
Electrophilic substitution reactivity prediction of crown ether derivatives	2
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling	2
The alkoxylation effects on the excited‐state intramolecular proton transfer behaviors for 2,6‐bis(benzothiazolyl‐2‐yl)phenol fluorophore: A theoretical research	2
Kinetic and Mechanistic Investigation of L‐Phenylalanine Oxidation by Alkaline Cu(III) Periodate in CPC Micellar Medium	2
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Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent	2
Physicochemical insights into the rational designing of new acceptor molecules by donor bridge modifications for efficient solar cells: In silico chemistry	1
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Hydrolysis of phosphate diester catalyzed by new mononuclear copper(II) complexes containing selenium ligands	1
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Generation and reactivity of phenylhydroxycarbenes in solution	1
Aromaticity and antiaromaticity in monoheterocyclic three‐membered rings: Application of natural bond orbital theory	1
Molecular Structure of Dicyclopentadiene by Gas‐Phase Electron Diffraction and Theoretical Calculations	1
A peroxo‐Mo(VI)/Mo(VI)‐mediated redox synthesis of quinazolin‐4(3H)‐ones and their aggregation‐induced emission property and mechanism	1
Noncovalent interactions: A brief account of a long history	1
Prediction of enantioselectivity in thiol addition to imines catalyzed by chiral phosphoric acids	1
Citrate‐Based Ionic Liquids for CO2 Capture—A Computational Approach Toward Environmentally Benign Ionic Liquid Anions	1
Effect of Cucurbit[7]uril on contrasting binding with flavonoids: Insights from spectroscopy and calorimetric studies	1
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Reactivity of bis(2‐chloroprop‐2‐enyl)sulfide in the system hydrazine hydrate/alkali: A quantum chemical insight	1
Understanding photoenolization of O‐methyl acetophenone, and its subsequent [4 + 2] and 1,4 addition of its photoproduct from an aromaticity perspective	1
Photophysical properties and sensing mechanism of fluorescent coumarin–chalcone hybrid for biothiols: A theoretical study	1
Structure–activity relationship of alkanes and alkane derivatives for the abilities of C(sp3)H bonds toward their H‐atom transfer reactions	1
A DFT Study of Electronic Inductive and Resonance Effects of Substituents on Concerted Two‐Proton‐Coupled Electron Transfer Between Catechol Derivatives and Superoxide	1
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The Cleavage of RNA Model Compounds: The Interplay Between the Nucleophile and the Leaving Group	1
Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes	1
Solvolytic behavior of some ferrocenylphenylmethyl‐4‐methoxypyridinium cations in various solvents	1
Substituted effects on bonding characteristics of cyclopentane‐1,3‐diyl diradicals monitored by time‐resolved infrared spectroscopy	1
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Polybenzenoid Hydrocarbons in the S 1 State: Simple Structural Motifs Predict Electronic Properties and (Anti)aromaticity	1
On the nonexistent Nobel Prizes for two pioneers of modern physical organic chemistry: Sir Christopher K. Ingold and Saul Winstein†	1
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Solvent‐Assisted Prototopic Switching of Norharmane Along Hydrogen‐Bonded Network: Assessing the Precise Length of Network	1
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Light in SmI2‐mediated chemistry: Synthetic applications and mechanistic studies	1
Solvent effects on the sodium borohydride reduction of 2‐halocyclohexanones	1
Quantum chemical investigation of the 1‐methyl‐ and 1‐neopentyl‐2‐methoxydiazene‐1‐oxides thermal decomposition mechanisms	1
The effects of solvent nature and steric hindrance on the reactivity, mechanism and selectivity of the cationic imino‐Diels–Alder cycloaddition reaction between cationic 2‐azadienes and arylpropene	1
A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory	1
Mechanistic and Curtin–Hammett Studies of the 1O2 Oxidation of a Prenyl Phenol and Phenolate Anion	1
Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study	1
Organic triplets as free radical pairs: Everything old is new again	1
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
Synthesis of 3‐arylated chlorophyll‐a derivatives via Diels–Alder reaction and their atropisomerism	1
Investigation of excited‐state deactivation processes in benzofluorenones using time‐resolved transient absorption spectroscopy	1
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Assembling properties of 3,6‐dinitropyrazolo‐[4,3‐c]pyrazole‐based energetic compounds	1
Incorporation of graphene oxide to metal‐free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study	1
Tailoring the D‐A‐D electron‐withdrawing core as hole transport materials towards boosting the transport performance of perovskite solar cells	1
The relative favorability of placing substituents ortho or para in the cationic intermediate for electrophilic aromatic substitution	1
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A study of the global and local aromaticity of hetero[8]circulenes	1
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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
Computational analysis of peroxyl radical scavenging capacity of coumestrol: insights into kinetics and reaction mechanisms	1
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Enhanced Hyperpolarizabilities Through p‐Phenylene Bridges: Computational Studies on Metamerism and Functional Molecular Properties of Pyridinium–Dicyanomethanide‐Based Zwitterions	1