Výsledky vyhledávání - "Naziah B. Jaufeerally"

Novel silanetellones: Structures, ionization potentials, electron affinities, singlet–triplet gaps and Kohn–Sham HOMO–LUMO gaps of the X2SiTe and XYSiTe (X, Y=H, F, Cl, Br, I and CN) molecules

Autor: Hassan H. Abdallah, Naziah B. Jaufeerally, Ponnadurai Ramasami

Publikováno v: Computational and Theoretical Chemistry. 1016:62-72

A systematic investigation of the X2Si Te and XYSi Te (X, Y = H, F, Cl, Br, I and CN) species is carried out using the second order Moller–Plesset Perturbation theory (MP2) and the density functional theory (DFT). The structures and energetics such

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::39ef5d25545c74b7115cd9f641108013
https://doi.org/10.1016/j.comptc.2013.04.010

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Journey through the Potential Energy Surfaces for the Isomerization and Decomposition Reactions of the Telluroformaldehyde Analogues: H2A═Te and HFA═Te (A = C, Si, and Ge)

Autor: Ponnadurai Ramasami, Henry F. Schaefer, Hassan H. Abdallah, Naziah B. Jaufeerally

Publikováno v: The Journal of Physical Chemistry A. 117:5567-5577

The unavailability of monomeric heavy ketone analogues has been ascribed to the evanescence of the very reactive A═E double bond (A and E are the heavier group 14 and group 16 elements, respectively). Can the isolation of any of the monomeric tellu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f26bc73aa0b4f0e33d15d275f91f2fc4
https://doi.org/10.1021/jp403341z

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Bonding analysis of telluroketones H₂A = Te (A = C, Si, Ge)

Autor: Naziah B, Jaufeerally, Ponnadurai, Ramasami, Paul, Jerabek, Gernot, Frenking

Publikováno v: Journal of molecular modeling. 20(10)

Quantum chemical calculations using density functional theory BP86/def2-TZVPP and ab initio methods at CCSD(T)/def2-TZVPP have been carried for the telluroketones H2A=Te (A = C, Si, Ge). DFT calculations have also been carried out for the ketones H2C

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::1fc408cca8c0803d450dbe7040a3ec0b
https://pubmed.ncbi.nlm.nih.gov/25241160

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Novel germanetellones: XYGe=Te (X, Y = H, F, Cl, Br, I and CN) - structures and energetics. Comparison with the first synthetic successes

Autor: Henry F. Schaefer, Ponnadurai Ramasami, Hassan H. Abdallah, Naziah B. Jaufeerally

Publikováno v: Dalton transactions (Cambridge, England : 2003). 43(10)

No stable germanetellone was described until Tbt(Dis)Ge=Te and Tbt(Tip)Ge=Te (Tbt = 2,4,6-tris[bis(trimethylsilyl)methyl]phenyl, Dis = bis(trimethylsilyl)methyl and Tip = 2,4,6-triisopropylphenyl) were reported in 1997. Following these initial experi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b504db1b072fdfe037f637c5dcd4853
https://pubmed.ncbi.nlm.nih.gov/24463403

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An Experience in the Digital Age

Autor: Lydia Rhyman, Naziah B. Jaufeerally, Ponnadurai Ramasami

Publikováno v: Chemistry International. 36

A scientific conference is a platform where participants present their research findings and discuss among peers. Traditionally, conferences are conducted by having participants gathered physically. Conferences involve the use of boards, flip charts,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fb894d6fbedaa92c02fc08c39f4ea3f6
https://doi.org/10.1515/ci.2014.36.4.8

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Structures, Energetics and Stabilities of Novel Telluro-Ketones

Autor: Naziah B. Jaufeerally, Ponnadurai Ramasami

Publikováno v: Proceedings of The 17th International Electronic Conference on Synthetic Organic Chemistry.

To date, telluro-ketones [H2A=Te; A=C, Si and Ge] have not been synthesized although there are reports for the existence of their complexes. The elusive existence of such isolated monomeric heavy ketones has been ascribed to the semipolar character o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ec6c46b748b1caef52c9a09a93c020a8
https://doi.org/10.3390/ecsoc-17-e023

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Exploring new species on the [H, S, Se, Cl] potential energy surface

Autor: Naziah B. Jaufeerally, Ponnadurai Ramasami, Fernando R. Ornellas, Willian Hermoso

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

This investigation is concerned with the characterization of seleno-sulfide-halogen model systems, the isomerization processes, and the dissociation into diatomic fragment channels on the [H, S, Se, Cl] potential energy surface. Structural, energetic

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Erratum to: Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species

Autor: Hassan H. Abdallah, Naziah B. Jaufeerally, Henry F. Schaefer, Ponnadurai Ramasami

Publikováno v: Theoretical Chemistry Accounts. 131

A systematic investigation of the X2CTe and XYCTe (X,Y = H, F, Cl, Br, I and CN) species is carried out using the second-order Moller–Plesset perturbation theory and density functional theory. The basis sets used for all atoms (except iodine and te

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4ae19eaa8237b47706aa31435959d90a
https://doi.org/10.1007/s00214-012-1258-z

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