FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2009367164> ?p ?o ?g. }

• W2009367164 endingPage "7897" @default.
• W2009367164 startingPage "7892" @default.
• W2009367164 abstract "The electronic structures and vibrational frequencies of dimethyl-substituted carbonyl oxide and its cyclic isomer dimethyldioxirane have been investigated using high-level ab initio quantum mechanical techniques with large basis sets. The equilibrium geometries have been optimized at the self-consistent field (SCF), the single and double excitation configuration interaction (CISD), the coupled cluster with single and double excitation (CCSD), and the CCSD with connected triple excitations [CCSD(T)] levels of theory. The absolute and relative energies of carbonyl oxide, dimethyldioxirane, and the transition state between them have also been computed. At the highest level of theory employed in this study, TZP CCSD(T), dimethyldioxirane is predicted to be lower in energy than the carbonyl oxide by 23.2 kcal/mol with the inclusion of zero-point vibrational energy (ZPVE) corrections. The energy barrier for the cyclization of carbonyl oxide becomes 19.5 kcal/mol at the same level of theory. Harmonic vibrational frequencies and infrared (IR) intensities are determined at the DZP SCF and TZP SCF levels of theory for the dimethyl-substituted carbonyl oxide and the transition state, and at correlated levels (CISD and CCSD) with DZP and TZP basis sets for dimethyldioxirane. The experimental vibrational frequencies of dimethyldioxirane are assigned using the present theoretical predictions. It is hoped that the theoretical frequencies for the dimethyl carbonyl oxide isomer will stimulate new experiments." @default.
• W2009367164 created "2016-06-24" @default.
• W2009367164 creator A5033633287 @default.
• W2009367164 creator A5083403213 @default.
• W2009367164 date "2000-07-29" @default.
• W2009367164 modified "2023-10-12" @default.
• W2009367164 title "Dimethyldioxirane, Carbonyl Oxide, and the Transition State Connecting Them: Electronic Structures, Relative Energies, and Vibrational Frequencies" @default.
• W2009367164 cites W1976715925 @default.
• W2009367164 cites W1980067132 @default.
• W2009367164 cites W1988226630 @default.
• W2009367164 cites W1989651238 @default.
• W2009367164 cites W2005932921 @default.
• W2009367164 cites W2013469890 @default.
• W2009367164 cites W2019654276 @default.
• W2009367164 cites W2022694973 @default.
• W2009367164 cites W2028563341 @default.
• W2009367164 cites W2031488855 @default.
• W2009367164 cites W2034515987 @default.
• W2009367164 cites W2034985446 @default.
• W2009367164 cites W2035269596 @default.
• W2009367164 cites W2036013317 @default.
• W2009367164 cites W2036606454 @default.
• W2009367164 cites W2044671256 @default.
• W2009367164 cites W2062340785 @default.
• W2009367164 cites W2062705121 @default.
• W2009367164 cites W2067365434 @default.
• W2009367164 cites W2081687267 @default.
• W2009367164 cites W2082021447 @default.
• W2009367164 cites W2085917192 @default.
• W2009367164 cites W2116135104 @default.
• W2009367164 cites W2120642731 @default.
• W2009367164 cites W2126773966 @default.
• W2009367164 cites W2152179816 @default.
• W2009367164 cites W2166294693 @default.
• W2009367164 cites W2950021492 @default.
• W2009367164 cites W2950225484 @default.
• W2009367164 cites W2950561600 @default.
• W2009367164 cites W2951102280 @default.
• W2009367164 cites W2951508290 @default.
• W2009367164 cites W2952913390 @default.
• W2009367164 cites W4230151690 @default.
• W2009367164 cites W4231680115 @default.
• W2009367164 cites W4252598364 @default.
• W2009367164 doi "https://doi.org/10.1021/jp001153b" @default.
• W2009367164 hasPublicationYear "2000" @default.
• W2009367164 type Work @default.
• W2009367164 sameAs 2009367164 @default.
• W2009367164 citedByCount "3" @default.
• W2009367164 countsByYear W20093671642012 @default.
• W2009367164 crossrefType "journal-article" @default.
• W2009367164 hasAuthorship W2009367164A5033633287 @default.
• W2009367164 hasAuthorship W2009367164A5083403213 @default.
• W2009367164 hasConcept C120665830 @default.
• W2009367164 hasConcept C121332964 @default.
• W2009367164 hasConcept C147597530 @default.
• W2009367164 hasConcept C147789679 @default.
• W2009367164 hasConcept C158355884 @default.
• W2009367164 hasConcept C178790620 @default.
• W2009367164 hasConcept C185592680 @default.
• W2009367164 hasConcept C19637589 @default.
• W2009367164 hasConcept C2777261567 @default.
• W2009367164 hasConcept C2779851234 @default.
• W2009367164 hasConcept C2781442258 @default.
• W2009367164 hasConcept C32909587 @default.
• W2009367164 hasConcept C62520636 @default.
• W2009367164 hasConcept C83581075 @default.
• W2009367164 hasConceptScore W2009367164C120665830 @default.
• W2009367164 hasConceptScore W2009367164C121332964 @default.
• W2009367164 hasConceptScore W2009367164C147597530 @default.
• W2009367164 hasConceptScore W2009367164C147789679 @default.
• W2009367164 hasConceptScore W2009367164C158355884 @default.
• W2009367164 hasConceptScore W2009367164C178790620 @default.
• W2009367164 hasConceptScore W2009367164C185592680 @default.
• W2009367164 hasConceptScore W2009367164C19637589 @default.
• W2009367164 hasConceptScore W2009367164C2777261567 @default.
• W2009367164 hasConceptScore W2009367164C2779851234 @default.
• W2009367164 hasConceptScore W2009367164C2781442258 @default.
• W2009367164 hasConceptScore W2009367164C32909587 @default.
• W2009367164 hasConceptScore W2009367164C62520636 @default.
• W2009367164 hasConceptScore W2009367164C83581075 @default.
• W2009367164 hasIssue "33" @default.
• W2009367164 hasLocation W20093671641 @default.
• W2009367164 hasOpenAccess W2009367164 @default.
• W2009367164 hasPrimaryLocation W20093671641 @default.
• W2009367164 hasRelatedWork W1968986081 @default.
• W2009367164 hasRelatedWork W1975543280 @default.
• W2009367164 hasRelatedWork W2015117310 @default.
• W2009367164 hasRelatedWork W2075294750 @default.
• W2009367164 hasRelatedWork W2105901336 @default.
• W2009367164 hasRelatedWork W2114619065 @default.
• W2009367164 hasRelatedWork W2949710602 @default.
• W2009367164 hasRelatedWork W2950020380 @default.
• W2009367164 hasRelatedWork W2951045546 @default.
• W2009367164 hasRelatedWork W2951849713 @default.
• W2009367164 hasVolume "104" @default.
• W2009367164 isParatext "false" @default.
• W2009367164 isRetracted "false" @default.
• W2009367164 magId "2009367164" @default.

• next