FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2045853944> ?p ?o ?g. }

• W2045853944 endingPage "2454" @default.
• W2045853944 startingPage "2447" @default.
• W2045853944 abstract "The geometries and energetics of different conformations of sulfur and selenium diimides E(NR)(2) (E = S, Se; R = H, Me, (t)Bu, C(6)H(3)Me(2)-2,6, SiMe(3)) have been studied by using various ab initio and DFT molecular orbital techniques. The syn,syn conformation is found to be most stable for parent E(NH)(2), but in general, the preferred molecular conformation for substituted chalcogen diimides is syn,anti. In the case of E(NH)(2) the present calculations further confirm that syn,syn and syn,anti conformations lie energetically close to each other. From the three different theoretical methods used, B3PW91/6-31G proved to be the most suitable method for predicting the geometries of chalcogen diimides. The optimized geometrical parameters are in a good agreement with all available experimental data. While qualitative energy ordering of the different conformations is independent of the level of theory, the quantitative energy differences are dependent on the method used. The performance and reliability of higher level ab initio calculations and DFT methods using large basis sets were tested and compared with experimental information where available. All of the higher level ab inito methods give very similar results, but the use of large basis sets with the B3PW91 method does not increase the reliability of the results. The combination of CCSD(T)/cc-pVDZ with the B3PW91/6-31G-optimized geometries is found to be the method of choice to study energetic properties of chalcogen diimides." @default.
• W2045853944 created "2016-06-24" @default.
• W2045853944 creator A5025700723 @default.
• W2045853944 creator A5033728877 @default.
• W2045853944 creator A5052240063 @default.
• W2045853944 creator A5060021155 @default.
• W2045853944 creator A5064601612 @default.
• W2045853944 date "2003-03-06" @default.
• W2045853944 modified "2023-10-11" @default.
• W2045853944 title "Conformations and Energetics of Sulfur and Selenium Diimides" @default.
• W2045853944 cites W1501145371 @default.
• W2045853944 cites W1967331790 @default.
• W2045853944 cites W1967691595 @default.
• W2045853944 cites W1971820888 @default.
• W2045853944 cites W1977536120 @default.
• W2045853944 cites W1978386057 @default.
• W2045853944 cites W1982449217 @default.
• W2045853944 cites W1984301894 @default.
• W2045853944 cites W1990783071 @default.
• W2045853944 cites W1998378953 @default.
• W2045853944 cites W1998785996 @default.
• W2045853944 cites W2000727182 @default.
• W2045853944 cites W2001980148 @default.
• W2045853944 cites W2005742088 @default.
• W2045853944 cites W2006847072 @default.
• W2045853944 cites W2011079470 @default.
• W2045853944 cites W2023195528 @default.
• W2045853944 cites W2024046659 @default.
• W2045853944 cites W2044533154 @default.
• W2045853944 cites W2044940178 @default.
• W2045853944 cites W2049079467 @default.
• W2045853944 cites W2050258057 @default.
• W2045853944 cites W2055008918 @default.
• W2045853944 cites W2059705011 @default.
• W2045853944 cites W2064602931 @default.
• W2045853944 cites W2064848918 @default.
• W2045853944 cites W2067950661 @default.
• W2045853944 cites W2072792387 @default.
• W2045853944 cites W2073755737 @default.
• W2045853944 cites W2077966840 @default.
• W2045853944 cites W2087622266 @default.
• W2045853944 cites W2088338736 @default.
• W2045853944 cites W2088593058 @default.
• W2045853944 cites W2090560620 @default.
• W2045853944 cites W2095148933 @default.
• W2045853944 cites W2118047751 @default.
• W2045853944 cites W2132977534 @default.
• W2045853944 cites W2133095140 @default.
• W2045853944 cites W2143981217 @default.
• W2045853944 cites W2312628565 @default.
• W2045853944 cites W2949942829 @default.
• W2045853944 cites W2950662063 @default.
• W2045853944 cites W2951191290 @default.
• W2045853944 cites W96365122 @default.
• W2045853944 doi "https://doi.org/10.1021/ic026247+" @default.
• W2045853944 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/12665382" @default.
• W2045853944 hasPublicationYear "2003" @default.
• W2045853944 type Work @default.
• W2045853944 sameAs 2045853944 @default.
• W2045853944 citedByCount "16" @default.
• W2045853944 countsByYear W20458539442014 @default.
• W2045853944 countsByYear W20458539442015 @default.
• W2045853944 countsByYear W20458539442016 @default.
• W2045853944 crossrefType "journal-article" @default.
• W2045853944 hasAuthorship W2045853944A5025700723 @default.
• W2045853944 hasAuthorship W2045853944A5033728877 @default.
• W2045853944 hasAuthorship W2045853944A5052240063 @default.
• W2045853944 hasAuthorship W2045853944A5060021155 @default.
• W2045853944 hasAuthorship W2045853944A5064601612 @default.
• W2045853944 hasBestOaLocation W20458539442 @default.
• W2045853944 hasConcept C121332964 @default.
• W2045853944 hasConcept C147597530 @default.
• W2045853944 hasConcept C158733187 @default.
• W2045853944 hasConcept C178790620 @default.
• W2045853944 hasConcept C185592680 @default.
• W2045853944 hasConcept C2781442258 @default.
• W2045853944 hasConcept C518881349 @default.
• W2045853944 hasConcept C8010536 @default.
• W2045853944 hasConcept C97355855 @default.
• W2045853944 hasConcept C97514900 @default.
• W2045853944 hasConceptScore W2045853944C121332964 @default.
• W2045853944 hasConceptScore W2045853944C147597530 @default.
• W2045853944 hasConceptScore W2045853944C158733187 @default.
• W2045853944 hasConceptScore W2045853944C178790620 @default.
• W2045853944 hasConceptScore W2045853944C185592680 @default.
• W2045853944 hasConceptScore W2045853944C2781442258 @default.
• W2045853944 hasConceptScore W2045853944C518881349 @default.
• W2045853944 hasConceptScore W2045853944C8010536 @default.
• W2045853944 hasConceptScore W2045853944C97355855 @default.
• W2045853944 hasConceptScore W2045853944C97514900 @default.
• W2045853944 hasIssue "7" @default.
• W2045853944 hasLocation W20458539441 @default.
• W2045853944 hasLocation W20458539442 @default.
• W2045853944 hasLocation W20458539443 @default.
• W2045853944 hasOpenAccess W2045853944 @default.
• W2045853944 hasPrimaryLocation W20458539441 @default.
• W2045853944 hasRelatedWork W1964384985 @default.
• W2045853944 hasRelatedWork W1970435430 @default.

• next