Journal of Physical Organic Chemistry

Article	Citations
A Molecular Electron Density Theory Study for the Synthesis of Spirocyclic and Tricyclic Isoxazolines and Their Molecular Docking Evaluation for Antituberculosis Activity	64
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	49
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	48
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An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	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	22
Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition	21
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My first publication	19
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Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	15
Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	15
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Mechanistic insights on the radical scavenging activity of oat avenanthramides	14
Hamiltonian chemical kinetics for studying roaming in formaldehyde dissociation: Linear and nonlinear models	14
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	13
Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	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
In‐Depth Insights Into the Excited State Intramolecular Proton Transfer of Biologically Active Triazene Derivatives of Oxazole	12

Computational insight into networking H‐bonds in open and cyclic forms of glucose	12
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Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	10
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Theoretical Study on ESIPT for NHBQ‐NO2 and NHBQ‐NH2: A DFT/TDDFT Study	9
Solvent effect on cycloaddition of C20 nanofullerene with indoline‐2‐one, at density functional theory	9
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	9
Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels	9
Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine	9
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In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	9
Cooperativity and topological hydrogen bonding in aromatic diol complexes	8
Electrical conductivity and species distribution of aluminum chloride and 1‐butyl‐3‐methylimidazolium chloride ionic liquid electrolytes	8
Cyclization of 2,4‐dinitronaphth‐1‐yl amino acids and their analogues to naphthimindazol‐N‐oxides: Kinetics and mechanism	8
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Theoretical insights of solvent effect on tautomerism, stability, and electronic properties of 6‐ketomethylphenanthridine	7
Non‐statistical dynamics for the allene oxide to cyclopropanone conversion	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
Hierarchical Molecular Structure–Based Method to Estimate the Normal Boiling Point of Aliphatic Oxygen‐Containing Organic Compounds	7
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	7
Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs	7
Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID‐19: Density functional theory calculations and molecular docking approach	7
Ligand effect on the stability, reactivity, and acidity of imidazolium systems	7
Effect of external electric field on hexadiene homolog C6H6(SiF2)3	7
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Tandem [4+2]/retro[3+2]/[3+2] cycloaddition reactions of fluorinated‐oxadiazoles with conjugated, unconjugated, cyclic, and acyclic dienes	6
Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction	6
Computational studies on exothermic carbon–carbon bond cleavages	6
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	6
Barry Carpenter—Pioneering physical organic chemist, teacher, mentor, and friend	6
Looking inside: Analysis of keto‐enol equilibrium using agent‐based models	6
Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes	6
Revisiting the formation mechanism of diarylamines via Smiles rearrangement	6
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	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	5
The adhesive energies between Poly(3‐hexylthiophene) and Polyvinylpyrrolidone for organic electronic devices: Hybrid‐exchange density‐functional‐theory studies	5
On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study	5
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On the Photosensitizer Activity From Psoralen in Lipid and Aqueous Media: A Theoretical Study	5
Proton transfer theoretical study catalyzed by 5‐chlorouracil	5
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A study on the aromaticity and ring currents of polycyclic neutral oxocarbon isomers	5
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Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	5
Theoretical Study on the Prooxidant Activity of α‐ and β‐Lapachones in Aqueous Media	5
Experimental and theoretical investigation on the thermal isomerization reaction of tristriazolotriazines	5
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Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3: A DFT investigation	5
Pentazole (N5H) as a possible catalyst for CO2 activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies	5
Finding the right balance between tertiary amine steric effect and solvent polarity for the regioselectivity and kinetics of epichlorohydrin acetolysis	5
Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	5
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	5
An unexpected isomerisation of Isoquinuclidines	5
Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	5
Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds	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
Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates	5
Theoretical study of enantioenriched aminohydroxylation of styrene catalyzed by an engineered hemoprotein	5
Reaction of electrons trapped in cryogenic matrices with benzophenone	5
Theoretical study on oxidation mechanism of fluorescent probe, coumarin‐7‐pinacolboronate by various reactive oxygen species	4
Solvent effect on adsorption of benzylidene oxindole to C20 nanocage: A DFT approach	4
Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	4
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Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches	4
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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
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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
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Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle	4
The Fundamental Origin of the Polar Contribution to Heat Capacity Changes in Hydration in an Aqueous Solution	4
Theoretical investigation on the gas phase reaction mechanism of methanol with Sn and Pb in sludge incineration	3
Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients	3
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	3
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	3
Direct dynamics simulation of the thermal O(3P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching	3
Recent advances in morphologically controlled synthesis of graphene oxide‐based nanocomposite as catalyst and fuel additive	3
Evaluation of the inhibition effect of novel cyclohepta[b]pyridine derivatives for copper corrosion and theoretical calculations	3
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Tetra(4‐hexylphenyl) [3]‐ and [5]Cumulenes	3
Theoretical descriptions on novel heteroatoms analogs of Hammick silylenes using density functional theory	3
Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	3
Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	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
Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study	3
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	3
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Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	3
Designing of PC31BM‐based acceptors for dye‐sensitized solar cell	3
Density functional theory for exploration of chemical reactivity: Successes and limitations	3
Calculation of the relative basicity of three α,ω‐diphenylpolyenes with trifluoroacetic acid	3
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A G4 approach to computing the Hammett substituent constants σp, σm, σ−, σ+, and σ+m	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
DFT investigations on the mechanisms and kinetics for the DMS + O3 reaction	3
Computational Insight to Stereochemical Control on Conjugate Addition of Pyrroloalkenyl Thiol on Activated Alkyne	3
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Machine Learning Enabling the Prediction of Activation Energies of SPAAC	3
Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	3
A new method for determining the intrinsic resistance energy of H‐atom transfer reaction and structure–activity relationship of H‐donating ability	3
Excited‐state tautomerization of cytidine in water solution when exposed to UVC light	3
Cyclic and linear germylenes as ligands: DFT study	3
Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	3
An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking	3
A comprehensive theoretical analysis on the intermolecular hydrogen bond interactions with the Lewis bases having multiple hydrogen bonding abilities	3
Theoretical investigations on mechanisms and kinetics of methylketene with H reaction in the atmosphere	3
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Theoretical investigations on N2H5N5/PDO cocrystal via a first‐principles study	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
Free‐radical catalyzed oxidation reactions with cyclohexene and cyclooctene with peroxides as initiators	2
Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes	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
Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings	2
Competition of C–F, C–S, and S–F Bond Activation in SF5CF3 Using N‐Heterocyclic Olefins Derivatives: A Computational Study	2
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Density functional theory‐based rapid and accurate estimation of reduction potentials of acridinium derivatives in ground and excited state	2
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Stacked antiaromaticity in the π‐congested space between the aromatic rings in the anthracene dimer	2
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An insight of novel eutectic mixture between thiazolidine‐2,4‐dione and zinc chloride: Temperature‐dependent density functional theory approach	2
Mechanism of the desulfurization route of the reduction of SO2 on carbons. Dimerization of Disulfur and Tetrasulfur	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
The optical spectra of DMAC‐based molecules for organic light‐emitting diodes: Hybrid‐exchange density functional theory study	2
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Kinetic and Mechanistic Investigation of L‐Phenylalanine Oxidation by Alkaline Cu(III) Periodate in CPC Micellar Medium	2
Oxidation Reaction of Dihydroazolopyridines: Quantum Chemical 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
Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism	2
Recognition of histidines with a synthetic zinc amino‐oxochlorin regioisomer via synergetic coordination and hydrogen bonding	2
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Gas‐phase experimental and computational studies of human hypoxanthine‐guanine phosphoribosyltransferase substrates: Intrinsic properties and biological implications	2
Computational and Experimental Exploration of Di‐Iodo‐Based Schiff Bases as Esterase Inhibitors: Single Crystal and Spectral Insights	2
Effect of N, S atoms on the mechanisms of H‐transfer for five‐membered nitrogen‐containing heterocycles	2
Polyethylene crosslinking using the epoxy‐anhydride reaction I: A strategy for a curing process with high thermal sensitivity	2
Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent	2
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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
Quantitative comparison of the actual antioxidant activity of Vitamin C, Vitamin E, and NADH	2
Exploring the oxidation chemistry of hydroxy naphthoic acid: An experimental and theoretical study	2
Electronic structure of 1,3‐diphenyl‐2‐azaallenyl radical cation	2
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Electrophilic substitution reactivity prediction of crown ether derivatives	2
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Citrate‐Based Ionic Liquids for CO2 Capture—A Computational Approach Toward Environmentally Benign Ionic Liquid Anions	1
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Quantum chemical investigation of the 1‐methyl‐ and 1‐neopentyl‐2‐methoxydiazene‐1‐oxides thermal decomposition mechanisms	1
A quest for substituent effects on novel diamino(phosphino)phosphinidenes using density functional theory method	1
Aromaticity and antiaromaticity in monoheterocyclic three‐membered rings: Application of natural bond orbital theory	1
Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study	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
One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate	1
Efficient improvement of W05‐based dyes by inserting auxiliary electron acceptors for dye‐sensitized solar cells: A theoretical investigation	1
Local anesthetics transfer relies on pH differences and affinities toward lipophilic compartments	1
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Molecular Structure of Dicyclopentadiene by Gas‐Phase Electron Diffraction and Theoretical Calculations	1
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Photophysical properties and sensing mechanism of fluorescent coumarin–chalcone hybrid for biothiols: A theoretical study	1
The Cleavage of RNA Model Compounds: The Interplay Between the Nucleophile and the Leaving Group	1
Understanding photoenolization of O‐methyl acetophenone, and its subsequent [4 + 2] and 1,4 addition of its photoproduct from an aromaticity perspective	1
On the nonexistent Nobel Prizes for two pioneers of modern physical organic chemistry: Sir Christopher K. Ingold and Saul Winstein†	1
A study of the global and local aromaticity of hetero[8]circulenes	1
Unveiling the Novel Mechanistic Insights and Role of Base in Zn‐Catalyzed Csp–Csp2 Cross‐Coupling Reaction	1
Substituted effects on bonding characteristics of cyclopentane‐1,3‐diyl diradicals monitored by time‐resolved infrared spectroscopy	1
Theoretical study of new promising conjugated psoralens in psoralen ultraviolet A therapy	1
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Tailoring the D‐A‐D electron‐withdrawing core as hole transport materials towards boosting the transport performance of perovskite solar cells	1
The mechanisms and molecular properties about isomerization of resin acids, synthesis of acrylopimaric acid based on density functional theory calculation	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
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Prediction of enantioselectivity in thiol addition to imines catalyzed by chiral phosphoric acids	1
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Absorption to and emission from the excited electronic state 11Bu in long linear all‐trans‐polyenes: The case of ttbP9 and ttbP11	1
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Mechanistic and Curtin–Hammett Studies of the 1O2 Oxidation of a Prenyl Phenol and Phenolate Anion	1
A peroxo‐Mo(VI)/Mo(VI)‐mediated redox synthesis of quinazolin‐4(3H)‐ones and their aggregation‐induced emission property and mechanism	1
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Solvent effects on the sodium borohydride reduction of 2‐halocyclohexanones	1
Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study	1
Incorporation of graphene oxide to metal‐free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study	1
Enhanced Hyperpolarizabilities Through p‐Phenylene Bridges: Computational Studies on Metamerism and Functional Molecular Properties of Pyridinium–Dicyanomethanide‐Based Zwitterions	1
Hydrolysis of phosphate diester catalyzed by new mononuclear copper(II) complexes containing selenium ligands	1
Light in SmI2‐mediated chemistry: Synthetic applications and mechanistic studies	1
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The synergetic and multifaceted nature of carbon–carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups	1
A theoretical mechanistic study of [K ⊂ [2.2.2]]+ enantiomerization	1
Reactivity of bis(2‐chloroprop‐2‐enyl)sulfide in the system hydrazine hydrate/alkali: A quantum chemical insight	1
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling	1
Solvolytic behavior of some ferrocenylphenylmethyl‐4‐methoxypyridinium cations in various solvents	1
Synthesis of 3‐arylated chlorophyll‐a derivatives via Diels–Alder reaction and their atropisomerism	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
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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	1
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Polybenzenoid Hydrocarbons in the S1 State: Simple Structural Motifs Predict Electronic Properties and (Anti)aromaticity	1
Investigation of excited‐state deactivation processes in benzofluorenones using time‐resolved transient absorption spectroscopy	1
A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory	1
Self‐assembled supramolecular organogels of perylene diimide derivatives	1
Solvent‐Assisted Prototopic Switching of Norharmane Along Hydrogen‐Bonded Network: Assessing the Precise Length of Network	1
Structure–activity relationship of alkanes and alkane derivatives for the abilities of C(sp3)H bonds toward their H‐atom transfer reactions	1
Assembling properties of 3,6‐dinitropyrazolo‐[4,3‐c]pyrazole‐based energetic compounds	1