Matches in SemOpenAlex for { <https://semopenalex.org/work/W2004921608> ?p ?o ?g. }
- W2004921608 endingPage "2049" @default.
- W2004921608 startingPage "2044" @default.
- W2004921608 abstract "The titanium mediated trimerization of pyrazine leads to the formation of a tris−chelate complex employing a 4a,4b,8a,8b,12a,12b-hexahydrodiyprazino[2,3-f:2′,3′-h]quinoxaline ligand (HATH6, 3). The driving force in the formation of the (Cp*2Ti)3(HATH6) complex 2 is attributed to the formation of six Ti−N bonds. We show that density functional theory (DFT) fails to predict quantitatively correct results. Therefore, post-Hartree−Fock methods, such as second-order Møller−Plesset perturbation theory (MP2), in combination with coupled-cluster (CC) methods must be used. Both MP2 and CCSD(T) levels of theory provide endothermic trimerization energies, showing that the plain pyrazine trimer is not stable with respect to decomposition into its monomers. Complete basis set (CBS) results for the MP2 level of theory were computed using explicitly correlated wave functions. With these, we estimate the CCSD(T) CBS limit of the hypothetical trimerization energy to be +0.78 eV. Thus, the trimerization is facilitated by the formation of six Ti−N bonds with a calculated formation energy of −1.32 eV per bond." @default.
- W2004921608 created "2016-06-24" @default.
- W2004921608 creator A5007692394 @default.
- W2004921608 creator A5011238966 @default.
- W2004921608 creator A5014682778 @default.
- W2004921608 creator A5027772285 @default.
- W2004921608 creator A5060744075 @default.
- W2004921608 date "2009-07-23" @default.
- W2004921608 modified "2023-09-27" @default.
- W2004921608 title "Unexpected Trimerization of Pyrazine in the Coordination Sphere of Low-Valent Titanocene Fragments" @default.
- W2004921608 cites W1626387493 @default.
- W2004921608 cites W1964929368 @default.
- W2004921608 cites W1969074766 @default.
- W2004921608 cites W1975155744 @default.
- W2004921608 cites W1980123088 @default.
- W2004921608 cites W1981172104 @default.
- W2004921608 cites W1981368803 @default.
- W2004921608 cites W1986689722 @default.
- W2004921608 cites W1988091937 @default.
- W2004921608 cites W1991420355 @default.
- W2004921608 cites W1993077801 @default.
- W2004921608 cites W1995011915 @default.
- W2004921608 cites W1997273083 @default.
- W2004921608 cites W1997401575 @default.
- W2004921608 cites W1998866028 @default.
- W2004921608 cites W1999947210 @default.
- W2004921608 cites W2008192323 @default.
- W2004921608 cites W2015963913 @default.
- W2004921608 cites W2020222056 @default.
- W2004921608 cites W2023271753 @default.
- W2004921608 cites W2029467646 @default.
- W2004921608 cites W2031551268 @default.
- W2004921608 cites W2038533471 @default.
- W2004921608 cites W2040609587 @default.
- W2004921608 cites W2042624541 @default.
- W2004921608 cites W2044163988 @default.
- W2004921608 cites W2047020913 @default.
- W2004921608 cites W2047572221 @default.
- W2004921608 cites W2050670694 @default.
- W2004921608 cites W2051891162 @default.
- W2004921608 cites W2054167938 @default.
- W2004921608 cites W2056349155 @default.
- W2004921608 cites W2057112453 @default.
- W2004921608 cites W2057611269 @default.
- W2004921608 cites W2057673394 @default.
- W2004921608 cites W2057815662 @default.
- W2004921608 cites W2061309794 @default.
- W2004921608 cites W2063464510 @default.
- W2004921608 cites W2064798852 @default.
- W2004921608 cites W2066980508 @default.
- W2004921608 cites W2068320807 @default.
- W2004921608 cites W2069006374 @default.
- W2004921608 cites W2069975646 @default.
- W2004921608 cites W2070292874 @default.
- W2004921608 cites W2082037815 @default.
- W2004921608 cites W2082917109 @default.
- W2004921608 cites W2085336624 @default.
- W2004921608 cites W2096035499 @default.
- W2004921608 cites W2107158355 @default.
- W2004921608 cites W2125054186 @default.
- W2004921608 cites W2143981217 @default.
- W2004921608 cites W2148284063 @default.
- W2004921608 cites W2157883438 @default.
- W2004921608 cites W2483276905 @default.
- W2004921608 cites W2949266381 @default.
- W2004921608 cites W3206606417 @default.
- W2004921608 doi "https://doi.org/10.1021/ct900137r" @default.
- W2004921608 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26613146" @default.
- W2004921608 hasPublicationYear "2009" @default.
- W2004921608 type Work @default.
- W2004921608 sameAs 2004921608 @default.
- W2004921608 citedByCount "12" @default.
- W2004921608 countsByYear W20049216082018 @default.
- W2004921608 countsByYear W20049216082019 @default.
- W2004921608 countsByYear W20049216082020 @default.
- W2004921608 countsByYear W20049216082021 @default.
- W2004921608 countsByYear W20049216082022 @default.
- W2004921608 crossrefType "journal-article" @default.
- W2004921608 hasAuthorship W2004921608A5007692394 @default.
- W2004921608 hasAuthorship W2004921608A5011238966 @default.
- W2004921608 hasAuthorship W2004921608A5014682778 @default.
- W2004921608 hasAuthorship W2004921608A5027772285 @default.
- W2004921608 hasAuthorship W2004921608A5060744075 @default.
- W2004921608 hasConcept C121332964 @default.
- W2004921608 hasConcept C147597530 @default.
- W2004921608 hasConcept C147789679 @default.
- W2004921608 hasConcept C150394285 @default.
- W2004921608 hasConcept C152365726 @default.
- W2004921608 hasConcept C174256460 @default.
- W2004921608 hasConcept C178790620 @default.
- W2004921608 hasConcept C185592680 @default.
- W2004921608 hasConcept C19637589 @default.
- W2004921608 hasConcept C20976626 @default.
- W2004921608 hasConcept C2776403692 @default.
- W2004921608 hasConcept C2777765701 @default.
- W2004921608 hasConcept C2779546866 @default.
- W2004921608 hasConcept C32909587 @default.
- W2004921608 hasConcept C62520636 @default.