Synthesis of bicyclo-heptane, 6-oxabicyclo-octane and 3-azabicyclo-nonene derivatives in the course of 1,2,4-trimethyl-4-isopropenylcyclohexene cyclization

Andreev, V. A.; Nigmatova, V. B.; Anfilogova, S. N.; Бобылева, А. А.; Pekhk, T. I.; Belikova, N. A.

doi:10.1007/bf01164862

Cited by 2 publications

(2 citation statements)

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“…This QTAIM is now a well‐recognized tool used to analyze electron density, describe interatomic interactions, and rationalize chemical bonding . This approach is well‐known and is described in several papers in the literature …”

Section: Computational Methods and Modelsmentioning

confidence: 99%

Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first‐principles calculations

Andrés

Gouveia

Gracia

et al. 2017

Int J of Quantum Chemistry

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The formation of Ag nanoparticles is currently a topic subject to a great deal of research because they are excellent materials with many technological applications. Recently, the formation of Ag nanoparticles on a-Ag 2 WO 4 semiconductors induced by electron irradiation has been reported, but the mechanism underlying the transformations remains elusive. The aim of this article is to describe the mechanisms of electron beam irradiation on a-Ag 2 WO 4 and its transformation to form Ag nanoparticles in vacuum conditions. To this end, a combined study involving experiments and multiscale computational approaches (density functional theory calculations and molecular dynamics simulations) is presented. With the increasing interplay between experimental and computational approaches at multiple length scales, we will also discuss how these combined data can be used to provide a deep insight into the rationalization of electron beam-induced transformations. This phenomenon is likely to be promoted by electron charge redistribution in these materials due to electronic excitations combined with the formation of silver vacancies under electron beam irradiation. As this mechanism should be relevant to other Ag-based materials, our results provide pointers for the further development and optimization of electron beammediated engineering of the atomic structure and electronic properties at the atomic resolution. K E Y W O R D Sa-Ag 2 WO 4 , Ag nanoparticles, electron beam irradiation, first-principles calculations, plasmons | I N TR ODU C TI ONIn recent years, a strong continuous effort has been made in the synthesis of Ag nanoparticles (NPs) due to their remarkable properties and exciting applications in areas such as photonics, electronics, photocatalysis, sensing, and biomedicine. [1][2][3][4][5][6][7][8][9][10][11][12] The possibility of building new materials byThis article is dedicated to our colleague and friend, Prof. Nino Russo, as a tribute on the occasion of his 70th birthday. We hereby take this opportunity to convey our most heartfelt congratulations to an excellent person and a great researcher who possesses a privileged vision of interpersonal relations, teachinglearning processes, and technical-scientific innovations. combining metallic Ag with a semiconductor gives rise to a broad spectrum of synergistic and complementary properties that enable new applications to be developed, and many studies have revealed that the deposition of Ag on semiconductors enhances their photocatalytic activity due to the particular properties of Ag-based photocatalysts. [13,14] This phenomenon is related to the surface plasmon resonance, which improves the separation of the electron-hole pair. [15][16][17][18][19][20][21][22][23][24] The controlled combination of these two different materials is an interesting challenge, in which Ag NPs on the contact interface trigger structural and electronic variations that affect the photocatalytic performance of the semiconductor by increasing the electron-hole separation and then th...

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Section: Computational Methods and Modelsmentioning

confidence: 99%

Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first‐principles calculations

Andrés

Gouveia

Gracia

et al. 2017

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Grubbs and co-workers in 1971 first constructed the 6-oxabicyclo[3.2.1]octane skeleton by using the intramolecular oxymercuration protocol of 4,4-bis(hydroxymethyl)-1-cyclohexene. Subsequently, the key transformation of cyclic ether was also accomplished either by means of intramolecular iodine-induced cyclization and epoxidation 3 or by means of acid-catalyzed rearrangement of epoxide 4a and diene 4b. Takikawa 5 achieved the first total synthesis of annuionone A ( 2 ) in 2005; an intramolecular oxy-Michael addition was applied as a key step to acquire the 6-oxabicyclo[3.2.1]octane skeleton.…”

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confidence: 99%