Conventional strain energies of 1,2-dihydroazete, 2,3-dihydroazete, 1,2-dihydrophosphete, and 2,3-dihydrophosphete

Autor:	Shelley A. Smith, Glake Hill, Qianyi Cheng, David H. Magers
Rok vydání:	2013
Předmět:	Isodesmic reaction Basis (linear algebra) Strain (chemistry) Chemistry Yield (chemistry) Harmonic Higher order correlation Density functional theory Physical and Theoretical Chemistry Perturbation theory Atomic physics Condensed Matter Physics
Zdroj:	Structural Chemistry. 24:1681-1691
ISSN:	1572-9001 1040-0400
DOI:	10.1007/s11224-012-0186-9
Popis:	The conventional strain energies of 1,2-dihydroazete, 2,3-dihydroazete, 1,2-dihydrophosphete, and 2,3-dihydrophosphete are determined within the isodesmic, homodesmotic, and hyperhomodesmotic models. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies and zero-point vibrational energies are computed for all pertinent molecular systems using SCF theory, second-order perturbation theory, and density functional theory and employing the correlation consistent basis sets cc-pVDZ, cc-pVTZ, and cc-pVQZ. Single-point fourth-order perturbation theory, CCSD, and CCSD(T) calculations employing the cc-pVTZ and the cc-pVQZ basis sets are computed using the MP2/cc-pVTZ and MP2/cc-pVQZ optimized geometries, respectfully, to ascertain the contribution of higher order correlation. Three DFT functionals, B3LYP, wB97XD, and M06-2X, are employed to determine whether they can yield results similar to those obtained at the CCSD(T) level.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::df0fb21993796d0551b9eeb0512031fc https://doi.org/10.1007/s11224-012-0186-9 Zobrazit plný text záznamu Full text from SpringerLink