Journal of Physical Organic Chemistry

Article	Citations
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A DFT study on the reaction pathway involved in the metal‐ion‐templated synthesis of benzo‐21‐crown‐7(B21C7) from catechol and hexaethylene glycol ditosylate in the presence of base	23
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
The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	20
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An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	18
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Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	16
Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	16
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Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition	15
Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	15
A Molecular Electron Density Theory Study for the Synthesis of Spirocyclic and Tricyclic Isoxazolines and Their Molecular Docking Evaluation for Antituberculosis Activity	15
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Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	12
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Mechanistic insights on the radical scavenging activity of oat avenanthramides	11

Reaction of N‐Allenyl‐1H‐Pyrrole‐2‐Yl‐Carbaldehydes With Hydroxylamine: A Quantum Chemical Insight Into the Mechanism and Substituent Influence	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	10
In‐Depth Insights Into the Excited State Intramolecular Proton Transfer of Biologically Active Triazene Derivatives of Oxazole	10
Cyclization of 2,4‐dinitronaphth‐1‐yl amino acids and their analogues to naphthimindazol‐N‐oxides: Kinetics and mechanism	9
Computational Justification Towards Detection of Dual Anions on a Single Molecular Platform: The Role of Solvent in Decoration of Dual Channels	9
Adaptive aromaticity in osmapentalene and osmapyridinium complexes with carbone ligands	9
Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs	9
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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	8
Theoretical Study on ESIPT for NHBQ‐NO2 and NHBQ‐NH2: A DFT/TDDFT Study	8
Hydropersulfide Donors: Mechanistic and Kinetic Insights With Biological and Potential Therapeutic Implications	8
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
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
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Looking inside: Analysis of keto‐enol equilibrium using agent‐based models	7
Аntihydroperoxide/Antioxidant Action of Selected Organoselenium Compounds: A Mechanistic and Analytical Insight	7
Bioorthogonal Reactions of Oxadiazinones With Strained trans‐Cyclooctenes	7
Barry Carpenter—Pioneering physical organic chemist, teacher, mentor, and friend	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
Revisiting the formation mechanism of diarylamines via Smiles rearrangement	6
Hierarchical Molecular Structure–Based Method to Estimate the Normal Boiling Point of Aliphatic Oxygen‐Containing Organic Compounds	6
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
An unexpected isomerisation of Isoquinuclidines	6
In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives	6
Energetics for Hydrogen Atom Transfer by Ketyl Radicals: Is Thermodynamics on Your Side?	6
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Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds	6
On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study	6
Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction	6
Mechanism of the phosphine‐catalyzed [3 + 3] annulation with MBH carbonates as the potential dipoles	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
Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach	6
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Finding the right balance between tertiary amine steric effect and solvent polarity for the regioselectivity and kinetics of epichlorohydrin acetolysis	5
Impact of Methylene and Azo Linkages Towards Thermal Stabilization of Nitroform Compounds	5
A Computational Review for Substituent Effect on the Fused Pyrrole Remote Hammick N ‐Heterocyclic Germylenes (RHNHGes) via the Adsorption Process to NCBC	5
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
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Proton transfer theoretical study catalyzed by 5‐chlorouracil	5
Kinetics of Double‐Bond Isomerizations Among 1‐Octene and cis and trans Linear Internal Octenes on Dry Amberlyst15 Catalyst: Adsorbed Alcohol Becomes an Active Site	5
The Fundamental Origin of the Polar Contribution to Heat Capacity Changes in Hydration in an Aqueous Solution	4
Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches	4
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Cyclic and linear germylenes as ligands: DFT study	4
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Thallium(III) Complexes of a Chlorophyll‐ a Derivative Asymmetrically Coordinated With Single Axial Anionic Ligands	4
Machine Learning Enabling the Prediction of Activation Energies of SPAAC	4
Density functional theory study on frustrated Lewis pairs catalyzed C‐H activation of heteroarenes: Mechanism variation tuning by electronic effect	4
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	4
Theoretical study on oxidation mechanism of fluorescent probe, coumarin‐7‐pinacolboronate by various reactive oxygen species	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
Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	4
Designing of PC31BM‐based acceptors for dye‐sensitized solar cell	4
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
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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Density functional theory for exploration of chemical reactivity: Successes and limitations	4
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Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	4
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Excited‐state tautomerization of cytidine in water solution when exposed to UVC light	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
On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	3
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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
A G4 approach to computing the Hammett substituent constants σp, σm, σ−, σ+, and σ+m	3
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Theoretical descriptions on novel heteroatoms analogs of Hammick silylenes using density functional theory	3
Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study	3
Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	3
Tetra(4‐hexylphenyl) [3]‐ and [5]Cumulenes	3
Theoretical study on luminescence properties of a series of iridium complexes with high spin orbit coupling coefficients	3
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Recent advances in morphologically controlled synthesis of graphene oxide‐based nanocomposite as catalyst and fuel additive	3
Theoretical investigations on N2H5N5/PDO cocrystal via a first‐principles 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
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DFT investigations on the mechanisms and kinetics for the DMS + O3 reaction	3
Impact of added ligand oxides in the sulfoxidation of phenylmercaptoacetic acids with oxovanadium(IV)‐salen complexes	3
Life and Science With Dr. Matthew Platz	3
Calculation of the relative basicity of three α,ω‐diphenylpolyenes with trifluoroacetic acid	3
Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	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
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	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
Computational Insight to Stereochemical Control on Conjugate Addition of Pyrroloalkenyl Thiol on Activated Alkyne	3
Mechanism of the desulfurization route of the reduction of SO2 on carbons. Dimerization of Disulfur and Tetrasulfur	3
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Mechanistic Studies on DNA Damage via Independent Generation of Purine Reactive Intermediates	3
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Electronic structure of 1,3‐diphenyl‐2‐azaallenyl radical cation	2
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Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes	2
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Stacked antiaromaticity in the π‐congested space between the aromatic rings in the anthracene dimer	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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Insights Into Intramolecular Charge Transfer in a Benzoxazole‐Substituted TAPP Derivative: Solvent Effects and DFT Analysis	2
Aromaticity and Photoreactivity of 4‐ and 3‐Nitrenopyridine 1‐Oxides and Phenylnitrene	2
Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings	2
Computational and Experimental Exploration of Di‐Iodo‐Based Schiff Bases as Esterase Inhibitors: Single Crystal and Spectral Insights	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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Density Functional Theory Study of the Reductive Removal of Epoxide Oxygen From Small Polycyclic Aromatic Hydrocarbon Surface	2
Tautomerism, Conformational Analysis, and Intramolecular Interactions in Triketone–Chalcogenazole Hybrids	2
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Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent	2
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Recognition of histidines with a synthetic zinc amino‐oxochlorin regioisomer via synergetic coordination and hydrogen bonding	2
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
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Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study	2
Kinetic and Mechanistic Investigation of L‐Phenylalanine Oxidation by Alkaline Cu(III) Periodate in CPC Micellar Medium	2
The mechanisms and molecular properties about isomerization of resin acids, synthesis of acrylopimaric acid based on density functional theory calculation	2
Competition of C–F, C–S, and S–F Bond Activation in SF5CF3 Using N‐Heterocyclic Olefins Derivatives: A Computational Study	2
Electrophilic substitution reactivity prediction of crown ether derivatives	2
Exploring the oxidation chemistry of hydroxy naphthoic acid: An experimental and theoretical study	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
Excited‐state aromaticity and antiaromaticity special issue	1
Structure–activity relationship of alkanes and alkane derivatives for the abilities of C(sp3)H bonds toward their H‐atom transfer reactions	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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A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory	1
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Assembling properties of 3,6‐dinitropyrazolo‐[4,3‐c]pyrazole‐based energetic compounds	1
Physicochemical insights into the rational designing of new acceptor molecules by donor bridge modifications for efficient solar cells: In silico chemistry	1
Reactivity of bis(2‐chloroprop‐2‐enyl)sulfide in the system hydrazine hydrate/alkali: A quantum chemical insight	1
Hydrolysis of phosphate diester catalyzed by new mononuclear copper(II) complexes containing selenium ligands	1
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A study of the global and local aromaticity of hetero[8]circulenes	1
Molecular Structure of Dicyclopentadiene by Gas‐Phase Electron Diffraction and Theoretical Calculations	1
Solvent effects on the sodium borohydride reduction of 2‐halocyclohexanones	1
One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate	1
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Computational analysis of peroxyl radical scavenging capacity of coumestrol: insights into kinetics and reaction mechanisms	1
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Aromaticity and antiaromaticity in monoheterocyclic three‐membered rings: Application of natural bond orbital theory	1
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Deciphering the role of (anti)aromaticity in cofacial excimers of linear acenes	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
Substituted effects on bonding characteristics of cyclopentane‐1,3‐diyl diradicals monitored by time‐resolved infrared spectroscopy	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
Citrate‐Based Ionic Liquids for CO2 Capture—A Computational Approach Toward Environmentally Benign Ionic Liquid Anions	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
Synthesis, Solubilization, and Photophysical Properties of Polyfluorinated Pentacene Dimers	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
Light in SmI2‐mediated chemistry: Synthetic applications and mechanistic studies	1
Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study	1
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The Cleavage of RNA Model Compounds: The Interplay Between the Nucleophile and the Leaving Group	1
The Dithiirane–Thiosulfine Equilibrium Revisited—A Computational Study of Structure, Thermodynamics and Kinetics	1
Solution‐Phase Photon Upconversion With Sensitizer/4,4′‐Substituted 9,10‐Diphenylanthracene Mixtures	1
Organic triplets as free radical pairs: Everything old is new again	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
Self‐assembled supramolecular organogels of perylene diimide derivatives	1
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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
Unmasking a Pyrimidine‐Based Zwitterion: In Light of Crystal Structure, Weak Interactions, and Computational Studies	0
Dynamic matching—Revisiting the Carpenter model	0
A Computational Prediction: Enhancing Visible Light Harvesting Through Minor Modification of Donor Moiety in Triphenylamine‐Based Dyes for DSSCs	0
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Computational Studies of the Optoelectronic and Charge Transport Properties of Porphyrin and Corrole‐Based Molecules	0
Synthesis, crystal structure, photoisomerization, and DFT studies of novel azo compounds based on imidazole	0
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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Dichlorocarbene: From Jack Hine to Robert Moss	0
Electronegativity effect on the ESIPT process of 4′‐N,N‐dimethylamino‐3‐hydroxyflavone (DMA3HF) and its derivatives	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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Torsional influences on cross‐conjugated thieno[3,4‐b]thiophene photochromes	0
Myths and Truths About Electrophilic Aromatic Substitution: The Particular Case of Fluorobenzene	0
Capture of CO2by O, S, and Se substituted tripletN‐heterocyclic vinylidenes: a theoretical comparison	0
Unusual spontaneous oxidation of 2,2′‐(quinolin‐2‐ylmethylene)bis(1H‐indene‐1,3(2H)‐dione): An experimental and theoretical study of the mechanism	0
A Theoretical Perspective on the Stereochemistry of Benzoanellated Aroyl‐X,N‐Ketene Acetal Derivatives	0
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On the road to stable, isolable [4]cumulenes: Reactivity and cyclization reactions	0
The increased Diels–Alder reactivity of umpolung tropone: analysis of individual atoms and bonds using QTAIM and IQA along complete IRC paths	0