Journal of Physical Organic Chemistry

Article	Citations
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My first publication	41
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	21
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Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	20
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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	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
An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	15
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	14
Hamiltonian chemical kinetics for studying roaming in formaldehyde dissociation: Linear and nonlinear models	14
Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	14
Computational insight into networking H‐bonds in open and cyclic forms of glucose	14
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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
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Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	12
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Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	12
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Mechanistic insights on the radical scavenging activity of oat avenanthramides	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
Cooperativity and topological hydrogen bonding in aromatic diol complexes	10
Understanding the origin of reactivity, mechanism and regioselectivity of the [3+2] cycloaddition reaction between nitrile imine and pyrrolopyrazine	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
Electrical conductivity and species distribution of aluminum chloride and 1‐butyl‐3‐methylimidazolium chloride ionic liquid electrolytes	8
Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels	8
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Revisiting the formation mechanism of diarylamines via Smiles rearrangement	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
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Computational studies on exothermic carbon–carbon bond cleavages	7
In silico end‐capped engineering of 4,4′‐dimethyl‐[2, 2′‐bithiazole] core‐based acceptor materials for high‐performance organic solar cells	7
Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction	6
Effects of Brønsted acid cocatalysts on the activities and selectivities of charge‐enhanced thiourea organocatalysts in Friedel–Crafts and oxa‐Pictet–Spengler reactions	6
Non‐statistical dynamics for the allene oxide to cyclopropanone conversion	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
Looking inside: Analysis of keto‐enol equilibrium using agent‐based models	6
Barry Carpenter—Pioneering physical organic chemist, teacher, mentor, and friend	6
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	6
Determination and application of the excited‐state substituent constants of pyridyl and substituted phenyl groups	6
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	6
Effect of external electric field on hexadiene homolog C6H6(SiF2)3	6
An unexpected isomerisation of Isoquinuclidines	5
A study on the aromaticity and ring currents of polycyclic neutral oxocarbon isomers	5
Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	5
Ligand effect on the stability, reactivity, and acidity of imidazolium systems	5
The adhesive energies between Poly(3‐hexylthiophene) and Polyvinylpyrrolidone for organic electronic devices: Hybrid‐exchange density‐functional‐theory studies	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
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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
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	5
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	5
Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes	5
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On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study	5
Azaboracyclooctatetraenes reveal that the different aspects of triplet state Baird‐aromaticity are nothing but different	5
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Theoretical insights of solvent effect on tautomerism, stability, and electronic properties of 6‐ketomethylphenanthridine	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
Experimental and theoretical investigation on the thermal isomerization reaction of tristriazolotriazines	5
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Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates	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
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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Theoretical study of enantioenriched aminohydroxylation of styrene catalyzed by an engineered hemoprotein	4
On the Photosensitizer Activity From Psoralen in Lipid and Aqueous Media: A Theoretical Study	4
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Reaction of electrons trapped in cryogenic matrices with benzophenone	4
Mechanisms of Diels‐Alder reactions between pyridines and dienophiles: A DFT investigation	4
Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	4
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
Pentazole (N5H) as a possible catalyst for CO2 activation: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies	4
Proton transfer theoretical study catalyzed by 5‐chlorouracil	4
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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
Density functional theory study on frustrated Lewis pairs catalyzed C‐H activation of heteroarenes: Mechanism variation tuning by electronic effect	4
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Reaction mechanism of acetonitrile, olefins, and amines catalyzed by Ag2CO3: A DFT investigation	4
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Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	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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An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking	3
Tetra(4‐hexylphenyl) [3]‐ and [5]Cumulenes	3
A comprehensive theoretical analysis on the intermolecular hydrogen bond interactions with the Lewis bases having multiple hydrogen bonding abilities	3
Direct dynamics simulation of the thermal O(3P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching	3
Excited‐state tautomerization of cytidine in water solution when exposed to UVC light	3
Solvent effect on adsorption of benzylidene oxindole to C20 nanocage: A DFT approach	3
Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle	3
Cyclic and linear germylenes as ligands: DFT study	3
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Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	3
Recent advances in morphologically controlled synthesis of graphene oxide‐based nanocomposite as catalyst and fuel additive	3
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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
Evaluation of the inhibition effect of novel cyclohepta[b]pyridine derivatives for copper corrosion and theoretical calculations	3
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Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	3
Density functional theory for exploration of chemical reactivity: Successes and limitations	3
Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients	3
A new method for determining the intrinsic resistance energy of H‐atom transfer reaction and structure–activity relationship of H‐donating ability	3
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	3
Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	3
Theoretical investigation on the gas phase reaction mechanism of methanol with Sn and Pb in sludge incineration	3
Designing of PC31BM‐based acceptors for dye‐sensitized solar cell	3
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Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	3
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	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
Calculation of the relative basicity of three α,ω‐diphenylpolyenes with trifluoroacetic acid	3
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	3
Theoretical investigations on N2H5N5/PDO cocrystal via a first‐principles study	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
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Machine Learning Enabling the Prediction of Activation Energies of SPAAC	3
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling	2
Stacked antiaromaticity in the π‐congested space between the aromatic rings in the anthracene dimer	2
Hydrogen bonding probes electron density variations at the basic center in substituted alkyl benzoates: Theory and experiment	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
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Theoretical investigations on mechanisms and kinetics of methylketene with H reaction in the atmosphere	2
Metal‐free catalytic activation and borylation of the ––H bond of 1‐methyl pyrrole using adamantane‐derived aminoborane frustrated Lewis pairs: A density functional theory study	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
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DFT investigations on the mechanisms and kinetics for the DMS + O3 reaction	2
Electronic structure of 1,3‐diphenyl‐2‐azaallenyl radical cation	2
An insight of novel eutectic mixture between thiazolidine‐2,4‐dione and zinc chloride: Temperature‐dependent density functional theory approach	2
Recognition of histidines with a synthetic zinc amino‐oxochlorin regioisomer via synergetic coordination and hydrogen bonding	2
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Influences of polarizability effect of alkyl group and homoring competition effect of substituents on the fluorescence emission spectra of salen‐type Schiff bases	2
Quantitative comparison of the actual antioxidant activity of Vitamin C, Vitamin E, and NADH	2
Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent	2
Free‐radical catalyzed oxidation reactions with cyclohexene and cyclooctene with peroxides as initiators	2
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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
The optical spectra of DMAC‐based molecules for organic light‐emitting diodes: Hybrid‐exchange density functional theory study	2
DFT insights into the structure, reactivity and radical scavenging activity of cycloartocarpesin	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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Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes	2
Exploring the oxidation chemistry of hydroxy naphthoic acid: An experimental and theoretical study	2
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Electrophilic substitution reactivity prediction of crown ether derivatives	2
A theoretical mechanistic study of [K ⊂ [2.2.2]]+ enantiomerization	2
Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings	2
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Polyethylene crosslinking using the epoxy‐anhydride reaction I: A strategy for a curing process with high thermal sensitivity	2
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Gas‐phase experimental and computational studies of human hypoxanthine‐guanine phosphoribosyltransferase substrates: Intrinsic properties and biological implications	2
Aromaticity of the triplet states of corannulene and coronene	2
A G4 approach to computing the Hammett substituent constants σp, σm, σ−, σ+, and σ+m	2
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Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism	2
Theoretical descriptions on novel heteroatoms analogs of Hammick silylenes using density functional theory	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
A quest for substituent effects on novel diamino(phosphino)phosphinidenes using density functional theory method	2
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Prediction of enantioselectivity in thiol addition to imines catalyzed by chiral phosphoric acids	1
Kinetic and Mechanistic Investigation of L‐Phenylalanine Oxidation by Alkaline Cu(III) Periodate in CPC Micellar Medium	1
Polybenzenoid Hydrocarbons in the S1 State: Simple Structural Motifs Predict Electronic Properties and (Anti)aromaticity	1
Self‐assembled supramolecular organogels of perylene diimide derivatives	1
Citrate‐Based Ionic Liquids for CO2 Capture—A Computational Approach Toward Environmentally Benign Ionic Liquid Anions	1
Oxidation Reaction of Dihydroazolopyridines: Quantum Chemical Study	1
Dynamics of the dimethyl sulfide exchange of (1,3‐diphenylallyl)dimethylsulfonium ions	1
Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study	1
Physicochemical insights into the rational designing of new acceptor molecules by donor bridge modifications for efficient solar cells: In silico chemistry	1
Investigation of excited‐state deactivation processes in benzofluorenones using time‐resolved transient absorption spectroscopy	1
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Efficient improvement of W05‐based dyes by inserting auxiliary electron acceptors for dye‐sensitized solar cells: A theoretical investigation	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
Incorporation of graphene oxide to metal‐free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study	1
A peroxo‐Mo(VI)/Mo(VI)‐mediated redox synthesis of quinazolin‐4(3H)‐ones and their aggregation‐induced emission property and mechanism	1
Hydrolysis of phosphate diester catalyzed by new mononuclear copper(II) complexes containing selenium ligands	1
Quest of Schiff bases as corrosion inhibitors: A first principle approach	1
One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate	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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Excited‐state aromaticity and antiaromaticity special issue	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
Structure–activity relationship of alkanes and alkane derivatives for the abilities of C(sp3)H bonds toward their H‐atom transfer reactions	1
Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study	1
Assembling properties of 3,6‐dinitropyrazolo‐[4,3‐c]pyrazole‐based energetic compounds	1
Generation and reactivity of phenylhydroxycarbenes in solution	1
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Solvolytic behavior of some ferrocenylphenylmethyl‐4‐methoxypyridinium cations in various solvents	1
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The C5‐substituent effects on the formic acid‐assisted tautomerization of protonated cytosine: A lower isomerization barrier and potential biological importance	1
Organic triplets as free radical pairs: Everything old is new again	1
The Cleavage of RNA Model Compounds: The Interplay Between the Nucleophile and the Leaving Group	1
Substituted effects on bonding characteristics of cyclopentane‐1,3‐diyl diradicals monitored by time‐resolved infrared spectroscopy	1
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Local anesthetics transfer relies on pH differences and affinities toward lipophilic compartments	1
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The mechanisms and molecular properties about isomerization of resin acids, synthesis of acrylopimaric acid based on density functional theory calculation	1
A study of the global and local aromaticity of hetero[8]circulenes	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
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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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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
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A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory	1
Noncovalent interactions: A brief account of a long history	1
Photophysics of the electronic states S0 and S1 for the coplanar molecular structures of the α,ω‐diphenylpolyenes DPH and DPO	1
Absorption to and emission from the excited electronic state 11Bu in long linear all‐trans‐polyenes: The case of ttbP9 and ttbP11	1
Solvent effects on the sodium borohydride reduction of 2‐halocyclohexanones	1
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Gibbs energies of activation for reacting systems with multiple reactant‐state and transition‐state conformations	0
Insights into the influence of functional groups on the properties of graphene from first‐principles calculations	0
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Synthesis, crystal structure, photoisomerization, and DFT studies of novel azo compounds based on imidazole	0