FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2060546970> ?p ?o ?g. }

• W2060546970 endingPage "321" @default.
• W2060546970 startingPage "311" @default.
• W2060546970 abstract "Basis set dependence of the vibrational wavenumbers of out-of-plane modes calculated at the MP2 level of ab initio molecular orbital theory is examined for benzene, p-benzoquinodimethane, p-benzoquinone, furan, and thiophene. Various polarization functions up to (3df,p) are used in combination with the 6-31G and 6-311G basis sets. It is shown that, especially in the case of normal modes with alternate out-of-plane motions of the carbon atoms (such as the ν4 (b2g) mode of benzene), the calculated wavenumbers depend strongly on the exponents (αd) of the d functions on the carbon atoms. It is therefore necessary to include d functions with an optimum exponent (αd≅0.4) on the carbon atoms to obtain reasonable out-of-plane vibrational force fields. In a few cases (such as the ν16 (a2) mode of furan), inclusion of a set of f functions on the carbon atoms has some effects on the calculated wavenumbers of out-of-plane modes. However, unless the basis set contains an optimum set of d functions, inclusion of a set of f functions does not improve the agreement between the observed and calculated vibrational wavenumbers. As a case with an exaggerated effect of basis set, it is shown that the wavenumber of the ν41 (b2g) mode of the planar optimized structure of p-benzoquinodimethane is calculated to be imaginary by using the 6-311G(d,p) or 6-311G(df,p) basis set at the MP2 level. For all the molecules treated in the present study, reasonable out-of-plane vibrational force fields are obtained by using the 6-31G(2df,p) and 6-311G(2df,p) basis sets." @default.
• W2060546970 created "2016-06-24" @default.
• W2060546970 creator A5062348426 @default.
• W2060546970 creator A5066271689 @default.
• W2060546970 creator A5073306563 @default.
• W2060546970 creator A5079721270 @default.
• W2060546970 date "2000-04-01" @default.
• W2060546970 modified "2023-10-06" @default.
• W2060546970 title "Basis set dependence of the vibrational wavenumbers of the out-of-plane modes of conjugated π-electron ring systems" @default.
• W2060546970 cites W1965483726 @default.
• W2060546970 cites W1965979291 @default.
• W2060546970 cites W1971275758 @default.
• W2060546970 cites W1975708211 @default.
• W2060546970 cites W1980316121 @default.
• W2060546970 cites W1988155769 @default.
• W2060546970 cites W1988790151 @default.
• W2060546970 cites W1991377192 @default.
• W2060546970 cites W1994890191 @default.
• W2060546970 cites W1997372791 @default.
• W2060546970 cites W2004636477 @default.
• W2060546970 cites W2010810615 @default.
• W2060546970 cites W2014728666 @default.
• W2060546970 cites W2018003390 @default.
• W2060546970 cites W2029236375 @default.
• W2060546970 cites W2032183318 @default.
• W2060546970 cites W2032413873 @default.
• W2060546970 cites W2036966125 @default.
• W2060546970 cites W2046412723 @default.
• W2060546970 cites W2049996223 @default.
• W2060546970 cites W2055844830 @default.
• W2060546970 cites W2061592494 @default.
• W2060546970 cites W2070281688 @default.
• W2060546970 cites W2070693281 @default.
• W2060546970 cites W2080825913 @default.
• W2060546970 cites W2085193561 @default.
• W2060546970 cites W2085980720 @default.
• W2060546970 cites W2094492680 @default.
• W2060546970 cites W2094642658 @default.
• W2060546970 cites W2950375680 @default.
• W2060546970 doi "https://doi.org/10.1016/s0166-1280(00)00379-1" @default.
• W2060546970 hasPublicationYear "2000" @default.
• W2060546970 type Work @default.
• W2060546970 sameAs 2060546970 @default.
• W2060546970 citedByCount "11" @default.
• W2060546970 countsByYear W20605469702013 @default.
• W2060546970 countsByYear W20605469702020 @default.
• W2060546970 countsByYear W20605469702021 @default.
• W2060546970 crossrefType "journal-article" @default.
• W2060546970 hasAuthorship W2060546970A5062348426 @default.
• W2060546970 hasAuthorship W2060546970A5066271689 @default.
• W2060546970 hasAuthorship W2060546970A5073306563 @default.
• W2060546970 hasAuthorship W2060546970A5079721270 @default.
• W2060546970 hasConcept C121130766 @default.
• W2060546970 hasConcept C121332964 @default.
• W2060546970 hasConcept C147597530 @default.
• W2060546970 hasConcept C152365726 @default.
• W2060546970 hasConcept C178790620 @default.
• W2060546970 hasConcept C184779094 @default.
• W2060546970 hasConcept C185592680 @default.
• W2060546970 hasConcept C198394728 @default.
• W2060546970 hasConcept C24123453 @default.
• W2060546970 hasConcept C2781442258 @default.
• W2060546970 hasConcept C32758168 @default.
• W2060546970 hasConcept C32909587 @default.
• W2060546970 hasConcept C41999313 @default.
• W2060546970 hasConcept C62520636 @default.
• W2060546970 hasConcept C65956243 @default.
• W2060546970 hasConceptScore W2060546970C121130766 @default.
• W2060546970 hasConceptScore W2060546970C121332964 @default.
• W2060546970 hasConceptScore W2060546970C147597530 @default.
• W2060546970 hasConceptScore W2060546970C152365726 @default.
• W2060546970 hasConceptScore W2060546970C178790620 @default.
• W2060546970 hasConceptScore W2060546970C184779094 @default.
• W2060546970 hasConceptScore W2060546970C185592680 @default.
• W2060546970 hasConceptScore W2060546970C198394728 @default.
• W2060546970 hasConceptScore W2060546970C24123453 @default.
• W2060546970 hasConceptScore W2060546970C2781442258 @default.
• W2060546970 hasConceptScore W2060546970C32758168 @default.
• W2060546970 hasConceptScore W2060546970C32909587 @default.
• W2060546970 hasConceptScore W2060546970C41999313 @default.
• W2060546970 hasConceptScore W2060546970C62520636 @default.
• W2060546970 hasConceptScore W2060546970C65956243 @default.
• W2060546970 hasIssue "1-3" @default.
• W2060546970 hasLocation W20605469701 @default.
• W2060546970 hasOpenAccess W2060546970 @default.
• W2060546970 hasPrimaryLocation W20605469701 @default.
• W2060546970 hasRelatedWork W1979180914 @default.
• W2060546970 hasRelatedWork W1988732889 @default.
• W2060546970 hasRelatedWork W1989614561 @default.
• W2060546970 hasRelatedWork W2002683206 @default.
• W2060546970 hasRelatedWork W2021292211 @default.
• W2060546970 hasRelatedWork W2025967722 @default.
• W2060546970 hasRelatedWork W2042265971 @default.
• W2060546970 hasRelatedWork W2073415965 @default.
• W2060546970 hasRelatedWork W2084605262 @default.
• W2060546970 hasRelatedWork W4231574477 @default.
• W2060546970 hasVolume "500" @default.
• W2060546970 isParatext "false" @default.

• next