Computational Thermochemistry of Oxatriquinane and its Analogues

Research output: Contribution to journalArticle

Abstract

The standard gas phase enthalpies of formation, electron affinities, first ionization energies and partial atomic charges for oxatriquinane and some of its isoelectronic tricyclic analogues have been calculated using high-level, ab initio methods: G4, OVGF and CCSD. G4 method has been used to obtain thermochemical data, while OVGF and CCSD methods were used to calculate vertical ionization energies and electron affinities. We suggest that several unknown oxatriquinane analogues are synthetically accessible and of comparable thermodynamic stability to those synthesized recently and have predicted some of their properties.
Original languageEnglish
Pages (from-to)35-39
Number of pages5
JournalComputational and Theoretical Chemistry
Volume1147
Publication statusPublished - 2019

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Thermochemistry
Electron affinity
Ionization potential
Enthalpy
Thermodynamic stability
Gases

Grant Number

  • OPA 4068

Cite this

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title = "Computational Thermochemistry of Oxatriquinane and its Analogues",
abstract = "The standard gas phase enthalpies of formation, electron affinities, first ionization energies and partial atomic charges for oxatriquinane and some of its isoelectronic tricyclic analogues have been calculated using high-level, ab initio methods: G4, OVGF and CCSD. G4 method has been used to obtain thermochemical data, while OVGF and CCSD methods were used to calculate vertical ionization energies and electron affinities. We suggest that several unknown oxatriquinane analogues are synthetically accessible and of comparable thermodynamic stability to those synthesized recently and have predicted some of their properties.",
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journal = "Journal of Molecular Structure: THEOCHEM",
issn = "1872-7999",
publisher = "Elsevier BV",

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Computational Thermochemistry of Oxatriquinane and its Analogues. / Novak, Igor.

In: Computational and Theoretical Chemistry, Vol. 1147, 2019, p. 35-39.

Research output: Contribution to journalArticle

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AB - The standard gas phase enthalpies of formation, electron affinities, first ionization energies and partial atomic charges for oxatriquinane and some of its isoelectronic tricyclic analogues have been calculated using high-level, ab initio methods: G4, OVGF and CCSD. G4 method has been used to obtain thermochemical data, while OVGF and CCSD methods were used to calculate vertical ionization energies and electron affinities. We suggest that several unknown oxatriquinane analogues are synthetically accessible and of comparable thermodynamic stability to those synthesized recently and have predicted some of their properties.

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