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Fischer and Schrock carbene complexes in the light of global and local electrophilicity-based descriptors

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (12)

The carbon atom (carbene) of Fischer and Schrock complexes are electrophilic and nucleophilic, respectively. The reactivity index electrophilicity is ......

Experimental and theoretical study of optical properties of pyrromethene (PM-597) laser dye in binary eco-friendly solvent

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (2)

The interaction of pyrromethene (PM-597) laser dye with binary mixture of [1-butyl-3-methylimidazolium tetrafluoro-borate (BMIM BF4)] ionic liquid wit......

Text-based representations with interpretable machine learning reveal structure-property relationships of polybenzenoid hydrocarbons

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (1)

New tools are developed and applied to enable the use of interpretable machine learning for investigation of structure-property relationships in polyb......

The road to bis-periazulene (cyclohepta[def]fluorene): Realizing one of the long-standing dreams in nonalternant hydrocarbons

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (5)

The chemistry of nonalternant hydrocarbons has recently experienced a considerable resurgence. As the relationship between naphthalene and azulene sho......

An investigation to understand the correlation between the experimental and density functional theory calculations of noscapine

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (7)

Noscapine has anti-cancerous properties as it ceases cell division at metaphase stage. It is popular for it's anti-antitussive properties. Various der......

Solvent effect on adsorption of benzylidene oxindole to C20 nanocage: A DFT approach

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (7)

In this paper, one of the selective and potent inhibitors named (E)-3-benzylidene-indoline-2-one (I), as against different receptor tyrosine kinase in......

Synthesis of 3-arylated chlorophyll-a derivatives via Diels-Alder reaction and their atropisomerism

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (9)

Methyl pyropheophorbides-a possessing an o/m-(methoxycarbonyl)phenyl group at the 3-position were prepared by Diels-Alder reaction of 3-(trans-1,3-but......

On the hydroperoxyl radical scavenging activity of estrogens in lipid and aqueous media: A theoretical study

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (9)

Despite the evidence on the antioxidant capability of estrogens, little is known about their reaction mechanism involved. According to the above, this......

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

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (3)

This present work explores the mechanism of the alkali metal-ion (Na+ and K+) aided benzo-21-crown-7(f) formation from catechol and hexaethylene glyco......

Molecular docking and A DFT study on the antiradical activity of naringenin and hesperetin with nitric oxide, peroxy, and methoxy radicals

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (4)

Naturally occurring flavonoids, naringenin (N) and hesperetin (H), were theoretically investigated for their ability to scavenge nitric oxide, peroxy,......

A theoretical evaluation for new fused remote N-heterocyclic silylenes (RNHSis) using density functional theory

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (4)

In this research, we compare and contrast the stability, polarity, polarizability, band gap, and global reactivity of singlet (s) and triplet (t) fuse......

Molecular engineering of Pyran-fused acceptor-donor-acceptor-type non-fullerene acceptors for highly efficient organic solar cells-A density functional theory approach

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (8)

The end-capped modification proves that it is an excellent attempt to improve the solar cells performances. Therefore, nowadays, many researchers are ......

The synergetic and multifaceted nature of carbon-carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (12)

Designing compounds with as long carbon-carbon bond distances as possible to challenge conventional chemical wisdom is of current interest in the lite......

Variation in electrophilicity on electronic excitation

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (12)

The rationality of the minimum electrophilicity principle (MElP) as a companion of minimum polarizability principle and maximum hardness principle is ......

Synthesis, anticancer evaluation, and molecular docking study of novel 4-hydroxybenzo[h][1,6]naphthyridine-2,5-dione derivatives

期刊: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2023; 36 (2)

An operationally efficient and affordable lactone-to-lactam transformation was designed from pyrano[3,2-c]quinolinone 1 to obtain 4-hydroxybenzo[h][1,......

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