Journal of Physical Organic Chemistry

Article	Citations
Lactic acid photochemistry following excitation of S0 to S1 at 220 to 250 nm	48
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	41
Electronegativity: A continuing enigma	38
Structure, bonding, and interaction with molecular hydrogen of the β‐D‐glucopyranose―silver+ (1:1) complex	20
Aromaticity of the triplet states of corannulene and coronene	19
Quantum chemical explanation and APT atomic charge index of substituent orienting effect proposed by DFT calculation and MO Theory	19
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Computational analysis of peroxyl radical scavenging capacity of coumestrol: insights into kinetics and reaction mechanisms	17
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The synergetic and multifaceted nature of carbon–carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups	14
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Computational Studies of the Optoelectronic and Charge Transport Properties of Porphyrin and Corrole‐Based Molecules	12
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Solvent‐Assisted Prototopic Switching of Norharmane Along Hydrogen‐Bonded Network: Assessing the Precise Length of Network	12
Photophysical properties and sensing mechanism of fluorescent coumarin–chalcone hybrid for biothiols: A theoretical study	11
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Solvent effect on adsorption of benzylidene oxindole to C20 nanocage: A DFT approach	11
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Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism	10

On the temperature‐dependent isomerization of all‐trans‐1,6‐diphenyl‐1,3,5‐hexatriene in solution: A reappraisal	10
Kinetic and mechanistic studies of the Staudinger reduction: On the chemistry of aryl phosphazides	10
Phenolic compounds extraction from propolis using imidazole‐based ionic liquids: A theoretical and experimental study	10
Density functional theory‐based rapid and accurate estimation of reduction potentials of acridinium derivatives in ground and excited state	9
Quantitative comparison of the actual antioxidant activity of Vitamin C, Vitamin E, and NADH	9
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The road to bis‐periazulene (cyclohepta[def]fluorene): Realizing one of the long‐standing dreams in nonalternant hydrocarbons	8
Environmental implications of oxalic and malonic acids with tropospheric oxidants	8
Gibbs energies of activation for reacting systems with multiple reactant‐state and transition‐state conformations	7
Mechanisms of Diels‐Alder reactions between pyridines and dienophiles: A DFT investigation	7
Prediction of the kinetic stability of N‐alkyl‐X‐pyridinium ions in dichloromethane	7
Influences of polarizability effect of alkyl group and homoring competition effect of substituents on the fluorescence emission spectra of salen‐type Schiff bases	7
Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration	6
Light in SmI2‐mediated chemistry: Synthetic applications and mechanistic studies	6
Innovative and sustainable synthesis and structure of novel N‐substituted hexahydroacridine derivatives	6
On the nonexistent Nobel Prizes for two pioneers of modern physical organic chemistry: Sir Christopher K. Ingold and Saul Winstein†	6
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Unveiling the effect of solvent polarity on the excited state intramolecular proton transfer and hydrogen bond mechanisms of DHP	6
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Dichlorocarbene: From Jack Hine to Robert Moss	5
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Dynamic matching—Revisiting the Carpenter model	5
Multiconformer transition state theory rate constant and branching ratios for the OH‐initiated reaction of CH3OCF2CHF2 and its primary product, HC(O)OCF2CHF	5
My first and my latest publication	5
Influence of halogen substituents on sensitivity towards detonation of polycyclic nitroaromatic high‐energy molecules	5
My first publication	5
An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine	5
Enhanced Hyperpolarizabilities Through p‐Phenylene Bridges: Computational Studies on Metamerism and Functional Molecular Properties of Pyridinium–Dicyanomethanide‐Based Zwitterions	4
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Hydrogen bonding probes electron density variations at the basic center in substituted alkyl benzoates: Theory and experiment	4
Exploring the oxidation chemistry of hydroxy naphthoic acid: An experimental and theoretical study	4
Torsional influences on cross‐conjugated thieno[3,4‐b]thiophene photochromes	4
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	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
Density functional theory study on frustrated Lewis pairs catalyzed C‐H activation of heteroarenes: Mechanism variation tuning by electronic effect	4
Molecular dynamics simulation study of post‐transition state bifurcation: A case study on the ambimodal transition state of dipolar/Diels–Alder cycloaddition	4
Theoretical study of new promising conjugated psoralens in psoralen ultraviolet A therapy	4
Rotamerism and tautomerism in hydrazone derivatives of ethylacetoacetate: Spectroscopic features, Hammett relationships, and computational calculations	4
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	4
Unveiling the dehydrogenation mechanism of dihydrogen‐bonded phenol‐borane‐dimethylamine complex in the ground and excited states	4
The relative favorability of placing substituents ortho or para in the cationic intermediate for electrophilic aromatic substitution	4

Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent	4
On the road to stable, isolable [4]cumulenes: Reactivity and cyclization reactions	4
Unveiling the Novel Mechanistic Insights and Role of Base in Zn‐Catalyzed Csp–Csp2 Cross‐Coupling Reaction	4
The effects of using an ionic liquid as a solvent for a reaction that proceeds through a phenonium ion	4
Cibalackrot‐type compounds: Stable singlet fission materials with aromatic ground state and excited state	4
Special issue devoted to the 15th Latin American Conference on Physical Organic Chemistry (CLAFQO‐15)	3
Theoretical kinetic studies of ethynyl radical with n‐butane	3
Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations	3
Mechanistic insights on the radical scavenging activity of oat avenanthramides	3
Boron difluoride hydrazone (BODIHY) complexes: A new class of fluorescent molecular rotors	3
A theoretical mechanistic study of [K ⊂ [2.2.2]]+ enantiomerization	3
Density functional theory study on gas‐phase microscopic basicity of some ketenimine derivatives and their isomers/tautomers	3
Synthesis, optical nonlinear properties, and all‐optical switching of curcumin analogues	3
Capture of CO2by O, S, and Se substituted tripletN‐heterocyclic vinylidenes: a theoretical comparison	3
Modified NPOH Equation Showing Terminal Effect: Boiling point of homologs monosubstituted alkanes (RX)	3
Calculation of the Energy of Intramolecular Hydrogen Bonds Using the Clipping Method: The Case of ω‐X‐1‐Alkanols, X(CH2)nOH	3
Tailoring the D‐A‐D electron‐withdrawing core as hole transport materials towards boosting the transport performance of perovskite solar cells	3
Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings	3
Exploring Spectral and Electrochemical Behavior of Hydroxy‐N‐Benzylideneanilines by Integrated Theoretical and Experimental Approaches	3
Electronegativity effect on the ESIPT process of 4′‐N,N‐dimethylamino‐3‐hydroxyflavone (DMA3HF) and its derivatives	3
Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling	3
MD simulations of diffusion of cyanobiphenyl molecules adsorbed on the graphene surface coated with alkane and alcohol molecules	3
Theoretical investigation on the gas phase reaction mechanism of methanol with Sn and Pb in sludge incineration	3
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Unraveling origin of chemoselectivity and regioselectivity of iridium‐catalyzed B(4)–H functionalization of o‐carborane by alkyne	3
Designing of PC31BM‐based acceptors for dye‐sensitized solar cell	3
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Exceptional design of super/hyperbases based on spiro‐alleneic structures in gas phase: A density functional theory study	3
Using DP4+ probability for structure elucidation of sesquiterpenic lactones: The case of (−)‐Istanbulin A	3
Computational comparison of paratropicity trends in antiaromatic s‐indacene derivatives: Does the functional “make all the difference”?	3
Stacked antiaromaticity in the π‐congested space between the aromatic rings in the anthracene dimer	3
A Theoretical Perspective on the Stereochemistry of Benzoanellated Aroyl‐X,N‐Ketene Acetal Derivatives	3
Reactivity of bis(2‐chloroprop‐2‐enyl)sulfide in the system hydrazine hydrate/alkali: A quantum chemical insight	3
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Effects of solvents on the excited‐state intramolecular proton transfer in 3‐HTC	3
Diels–Alder cycloadditions of fullerene: Advances in mechanistic theory	3
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Computational insight into networking H‐bonds in open and cyclic forms of glucose	3
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Stability, atomic charges, bond‐order analysis, and the directionality of lone‐electron pairs on nitriles and isocyanides	3
Machine learning analysis of dynamic‐dependent bond formation in trajectories with consecutive transition states	3
Effects of solvents on excited‐state proton transfer behaviors and photophysical properties of 3NTF	3
A Computational Prediction: Enhancing Visible Light Harvesting Through Minor Modification of Donor Moiety in Triphenylamine‐Based Dyes for DSSCs	3
Quantum chemical investigation of the 1‐methyl‐ and 1‐neopentyl‐2‐methoxydiazene‐1‐oxides thermal decomposition mechanisms	3
Effect of Cucurbit[7]uril on contrasting binding with flavonoids: Insights from spectroscopy and calorimetric studies	3
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Changes in mechanism and transition state structure for solvolysis reactions of ring substituted benzyl chlorides in aqueous solution	2
Excited‐state aromaticity and antiaromaticity special issue	2
The Study on Synthesis and Characterization of Insensitive Energetic Materials Based on 5‐(5‐Nitro‐1H‐1,2,4‐Triazol‐3‐yl)‐1H‐Tetrazole	2
Density functional theory for exploration of chemical reactivity: Successes and limitations	2
Density functional estimation of hydride and proton affinities of substituted allenes and heteroallenes	2
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A 19F Solvatomagnetic Comparison Method for the Determination of the α1 Scale of Solvent Hydrogen‐Bond Donation and Its Application to Deep Eutectic Solvents	2
Cyclic and linear germylenes as ligands: DFT study	2
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Absorption and fluorescence spectra of conjugated polymers poly(propylene oxide)–poly(phenylene ethynylene) interpreted by Franck–Condon simulation	2
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Machine Learning Enabling the Prediction of Activation Energies of SPAAC	2
The increased Diels–Alder reactivity of umpolung tropone: analysis of individual atoms and bonds using QTAIM and IQA along complete IRC paths	2
Hamiltonian chemical kinetics for studying roaming in formaldehyde dissociation: Linear and nonlinear models	2
Theoretical descriptions of novel silicon analogs of cyclo[18]carbon	2
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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	2
Theoretical Perspective on the Sensing Mechanism of a Pyrazinium‐Based Fluorescent Probe Towards 2,4,6‐Trinitrophenol	2
A new method for determining the intrinsic resistance energy of H‐atom transfer reaction and structure–activity relationship of H‐donating ability	2
Rational design of promising candidates for photoactive layer in polymer solar cells: Insights from computation	2
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Metal‐ion sensor composed of self‐assembled monolayer of amine ligand formed by the use of molecular tripod	2
Study of the chlorogenic acid extraction with choline chloride‐based deep eutectic solvents and its non‐covalent interactions analysis	2
Fluorophore‐mediated photooxidation of the guanine heterocycle	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
Theoretical insights into phosphine‐catalyzed [4 + 2] annulation of allenoates with thiazolone‐derived alkenes	2

Competition of C–F, C–S, and S–F Bond Activation in SF5CF3 Using N‐Heterocyclic Olefins Derivatives: A Computational Study	2
The mechanisms and molecular properties about isomerization of resin acids, synthesis of acrylopimaric acid based on density functional theory calculation	2
A quest for substituent effects on novel diamino(phosphino)phosphinidenes using density functional theory method	2
Trigger bond analysis of azo‐based energetic materials	2
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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	2
Recent advances in morphologically controlled synthesis of graphene oxide‐based nanocomposite as catalyst and fuel additive	2
Electronic properties of carbazole/biphenylamino functionalized sulfone‐based host materials	2
Kinetic and Mechanistic Investigation of L‐Phenylalanine Oxidation by Alkaline Cu(III) Periodate in CPC Micellar Medium	2
Direct dynamics simulation of the thermal O(3P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching	2
The effects of halogen substituents on structure, stability, and electronic properties of bicyclo[1.1.1]pentanylene at density functional theory	2
A theoretical evaluation for new fused remote N‐heterocyclic silylenes (RNHSis) using density functional theory	2
A density functional theory study of the reactions of furans with substituted alkynes to form oxanorbornadienes and subsequent [4 + 2] and [2 + 2 + 2] addition reactions	2
Theoretical study on the mechanism of the benzaldehyde deoxyfluorination by sulfuryl fluoride and tetramethylammonium fluoride	2
Kinetic, Spectral and Mechanistic Regularities of New Reaction Systems With Chromogenic SN2‐Type Reaction for Detection of Epoxy Compounds	2
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Rigidity Analysis of Hydride Tunneling‐Ready States From Secondary Kinetic Isotope Effects and Hammett Correlations: Relating to the Temperature Dependence of Kinetic Isotope Effects	2
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Synthesis, anticancer evaluation, and molecular docking study of novel 4‐hydroxybenzo[h][1,6]naphthyridine‐2,5‐dione derivatives	2
Effects of the β‐heteroatom and leaving group on neighbouring group participation in the gas phase: A density functional theory study	2
Computational study on the reduction and solvolysis of triplet chlorobenzenes	2
Regio‐, stereo‐, and site‐selectivities of 1,3‐dipolar Cycloaddition reaction of benzonitrile oxide with unsymmetrically substituted norbornenes and norbornadienes: A computational study	2
Photolysis and thermolysis of (iodomethyl)cyclopropane: Rapid ring opening of cyclopropylcarbinyl via heavy‐atom tunneling?	1
Revealing the influence of tether length on the intramolecular [3 + 2] cycloaddition reactions of nitrones from the molecular electron density theory perspective	1
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Novel Trifunctional Intramolecular Frustrated Lewis Pair Derived From Aminoboronic Acid for Converting CO2 Into Valuable Chemicals	1
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Computational study of novel pentacene derivatives: Prediction of structural, electronic, and optical properties	1
An unexpected change in reaction mechanism in the homo‐Diels‐Alder cycloadditions of N‐methyl‐1,2,4‐triazoline‐3,5‐dione with a series of bicycloalkadienes	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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Mechanistic insights into the autocatalyzed rearrangement of 2‐bromooxazolines to 2‐bromoisocyanates by means of high‐level quantum chemical methods	1
Insight into acrolein activation by P/B intramolecular frustrated Lewis pairs	1
One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate	1
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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	1
Enhancement of metal‐binding affinity for Cu+/Cu2+ complexes by hydrogen bond network	1
Aromaticity study of singlet‐ and triplet‐state corannulene dianion and dication	1
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Thes‐trans,s‐cis‐conformer of all‐trans‐1,6‐diphenyl‐1,3,5‐hexatriene was detected: A response	1
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Theoretical study of atomic electronegativity effects on the excited‐state behavior of fluorescent compounds of citrinin	1
Theoretical Study on ESIPT for NHBQ‐NO2 and NHBQ‐NH2: A DFT/TDDFT Study	1
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Calculation of the relative basicity of three α,ω‐diphenylpolyenes with trifluoroacetic acid	1
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On the viability of divergent donor moieties in malononitrile‐based donor‐π‐acceptor NLO active materials: A DFT/TD‐DFT study	1
Theoretical study on the kinetics and reaction mechanism involved in the reduction of quinone by 1‐benzyl‐1,4‐dihydronicotinamide	1
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A theoretical study of solvent effect on the excited state intramolecular proton transfer of 3‐hydroxyflavone	1
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Excited‐state tautomerization of cytidine in water solution when exposed to UVC light	1
Alanine serine cysteine transporter (ASCT) substrate binding site properties probed with hydroxyhomoserine esters	1
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Single crystal, Hirshfeld surface, DFT analyses of (E)‐2‐(2‐chloro‐6‐fluorobenzylidene)hydrazinecarbothioamide: Elastase inhibition and DNA binding studies	1
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A universal free energy relationship for both hard and soft radical addition in water	1
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Evaluation of the inhibition effect of novel cyclohepta[b]pyridine derivatives for copper corrosion and theoretical calculations	1
Metameric Brooker's versus Reichardt's zwitterions: Conformational metamorphosis on optoelectronic properties, using coupled‐perturbed and finite field theories	1
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A comprehensive theoretical analysis on the intermolecular hydrogen bond interactions with the Lewis bases having multiple hydrogen bonding abilities	1
Effect of tetraethylene glycol side chain conformation on chiroptical properties of chirality‐induced benzocoumarin	1
Comparison of theoretical methods via different ways for assessing the heat of formation of cubane	1
Polyethylene crosslinking using the epoxy‐anhydride reaction II: Development of a chemorheological model	1
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Theoretical study on N‐oxide pentazolate high‐energy‐density materials: Toward excellent energetic performance and good stability	1
Theoretical investigations on N2H5N5/PDO cocrystal via a first‐principles study	1
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A time‐dependent density function theory study on the substituent effect on excited‐state intramolecular proton transfer of 4′‐methoxy‐3‐hydroxyl flavone	1
Cooperativity and topological hydrogen bonding in aromatic diol complexes	1
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Cyclization of 2,4‐dinitronaphth‐1‐yl amino acids and their analogues to naphthimindazol‐N‐oxides: Kinetics and mechanism	1
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Study on the synthesis and theoretical calculation of a chlorine‐substituted thiosemicarbazone derivative	1
Tunable photoionization chemical monitoring (TPI‐CM)—A means to probe molecular ion structures and monitor unimolecular processes through bimolecular ion–molecule reactions: Past, present, and future	1
Gas‐phase experimental and computational studies of human hypoxanthine‐guanine phosphoribosyltransferase substrates: Intrinsic properties and biological implications	0
A study on the aromaticity and ring currents of polycyclic neutral oxocarbon isomers	0
A study of the global and local aromaticity of hetero[8]circulenes	0
Reaction of hydroxyl radical with arenes in solution—On the importance of benzylic hydrogen abstraction	0
Experimental and theoretical investigation on the thermal isomerization reaction of tristriazolotriazines	0
Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis	0
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A computational study of the Hofmann elimination pathway for Morita–Baylis–Hillman reaction under DABCO catalysis: Participation of a bridge‐head ylide	0