Solvent Effects on Chemical Reactivity

Linert, Wolfgang; Holzweber, Markus; Schmid, Roland

doi:10.1016/b978-1-895198-64-5.50020-9

Cited by 4 publications

(3 citation statements)

References 208 publications

(182 reference statements)

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“…Especially in methanol as the protic solvent, the portion of compounds 5Bb resulting from the formation of C–N increases. Aside polarity, also coordination properties of a solvent have an influence on the outcome of the reaction. , Previously, we have suggested the mechanism depicted in Scheme . We would now detail the discussion of this mechanism.…”

Section: Resultsmentioning

confidence: 93%

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Photochemically Induced Hydrogen Atom Transfer and Intramolecular Radical Cyclization Reactions with Oxazolones

Latrache,

Lefebvre,

Abe

et al. 2023

J. Org. Chem.

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Section: Resultsmentioning

confidence: 93%

“…Aside polarity, also coordination properties of a solvent have an influence on the outcome of the reaction. 56,57 Previously, we have suggested the mechanism depicted in Scheme 2. 29 We would now detail the discussion of this mechanism.…”

Section: )mentioning

confidence: 99%

Photochemically Induced Hydrogen Atom Transfer and Intramolecular Radical Cyclization Reactions with Oxazolones

Latrache,

Lefebvre,

Abe

et al. 2023

J. Org. Chem.

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“…Solvents can influence the chemical association, electronic energy levels, chemical reactivity, geometry, stability, dipole moment and other thermodynamic characteristics of the molecules dissolved. [ 5 ] It is a common practice in synthetic chemistry to have thermodynamic and kinetic control of a reaction by choosing the suitable solvent. [ 6 ] Further, computational studies are gaining much popularity nowadays due to their advantages like accurate predictions, long‐term cost efficiency, time efficiency and low chemical wastage.…”

Section: Introductionmentioning

confidence: 99%

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

Yadav

Sewariya

Chandra

et al. 2023

J of Physical Organic Chem

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Noscapine has anti-cancerous properties as it ceases cell division at metaphase stage. It is popular for it's anti-antitussive properties. Various derivatives of noscapine have significant potential to act as a anticancerous ability than the parent molecule. As noscapine has low toxicity, high bioactivity and good availability, it is being explored extensively. Poor solubility of noscapine has somewhat restricted the use of noscapine. Therefore, authors aim to study the nature of noscapine in different solvents using computational methods or theoretically. Density functional theory (DFT) calculations and time-dependent density functional theory (TD-DFT) calculations were performed to explore the electronic structure, infrared spectrum, nuclear magnetic resonance spectrum and ultraviolet-visible spectrum of noscapine. In dimethyl sulfoxide (DMSO), noscapine had a minimum or least free energy of À8.99 Â 10 5 kcal/ mol and a maximum dipole moment of 4.183 debye (D), followed by 2.942 D in chloroform. Physiochemical descriptors indicated that noscapine would interact with other molecules when DMSO or chloroform are taken as a solvent, as its polarizability and acidic character is more in DMSO and chloroform. The ability of noscapine to consume free radicles is also predicted to increase in DMSO. A red shift was observed when noscapine was taken in polar solvents as the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) was reduced. The authors also performed linear regression analysis on infrared and carbon-13 nuclear magnetic resonance ( 13 C-NMR) spectra obtained from computational and experimental methods to check the correlation in their results.

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