FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1983086275> ?p ?o ?g. }

• W1983086275 endingPage "5533" @default.
• W1983086275 startingPage "5526" @default.
• W1983086275 abstract "Dimerization reactions through [4 + 2] cycloadditions on 1H-, 2H-, and 3H-phospholes and cyclopentadiene were examined at the B3LYP level using 6-31G* and 6-311+G** basis sets. Activation energies for all the structures indicate that endo transition states are lower by about 1−4.5 kcal/mol compared to the corresponding exo transition states. While the transition-state stabilizations are controlled by secondary orbital interactions, the dimer stabilities are controlled by a mix of secondary orbital interactions and steric factors. Among the transition-state structures, 1-TS-endo, syn-1P-TS-endo, 2P-TS-endo4, and 3P-TS-endo2 are akin to bis-pericyclic transition-state structures and the rest are regular [4 + 2] cycloaddition transition states. Computational prediction of the facile dimerization of 2H-phospholes involving P···P bond formation is in agreement with Mathey's experimental observation. In comparison to the dimerization of cyclopentadiene, phosphole dimerizations involving the conversion of CP to C−P are stabilized by about 10 kcal/mol. However, only when conversion of CC is involved in the case of 1H-phosphole dimerizations, the activation energies are slightly higher. Further reactivities of dimers in the direction of cage formation or oligomerization are explored. The cage formation seems to be very feasible in 3H-phosphole dimers and very unlikely for 1H-phosphole dimers. Similarly, 1H- and 2H-phospholes are not expected to oligomerize further, and 3H-phospholes have a very high probability of oligomerization." @default.
• W1983086275 created "2016-06-24" @default.
• W1983086275 creator A5021701838 @default.
• W1983086275 creator A5042534009 @default.
• W1983086275 date "2003-11-25" @default.
• W1983086275 modified "2023-10-14" @default.
• W1983086275 title "Density Functional Theory Study on Dimerizations of Phospholes" @default.
• W1983086275 cites W1932895060 @default.
• W1983086275 cites W1964481208 @default.
• W1983086275 cites W1966816916 @default.
• W1983086275 cites W1969657397 @default.
• W1983086275 cites W1970683444 @default.
• W1983086275 cites W1976859244 @default.
• W1983086275 cites W1981751457 @default.
• W1983086275 cites W1984002245 @default.
• W1983086275 cites W1984054908 @default.
• W1983086275 cites W1986829327 @default.
• W1983086275 cites W1990699348 @default.
• W1983086275 cites W1990703711 @default.
• W1983086275 cites W2001306762 @default.
• W1983086275 cites W2001697650 @default.
• W1983086275 cites W2001941018 @default.
• W1983086275 cites W2008707800 @default.
• W1983086275 cites W2010912303 @default.
• W1983086275 cites W2016807850 @default.
• W1983086275 cites W2024405014 @default.
• W1983086275 cites W2025384859 @default.
• W1983086275 cites W2026108012 @default.
• W1983086275 cites W2028121988 @default.
• W1983086275 cites W2038549726 @default.
• W1983086275 cites W2039873749 @default.
• W1983086275 cites W2039885573 @default.
• W1983086275 cites W2041649943 @default.
• W1983086275 cites W2047750392 @default.
• W1983086275 cites W2052479394 @default.
• W1983086275 cites W2054021060 @default.
• W1983086275 cites W2058719927 @default.
• W1983086275 cites W2061220413 @default.
• W1983086275 cites W2061509790 @default.
• W1983086275 cites W2069706741 @default.
• W1983086275 cites W2070067372 @default.
• W1983086275 cites W2070766731 @default.
• W1983086275 cites W2079479309 @default.
• W1983086275 cites W2082942645 @default.
• W1983086275 cites W2083693783 @default.
• W1983086275 cites W2086447215 @default.
• W1983086275 cites W2088263684 @default.
• W1983086275 cites W2088284558 @default.
• W1983086275 cites W2089174107 @default.
• W1983086275 cites W2089632015 @default.
• W1983086275 cites W2132082046 @default.
• W1983086275 cites W2156805837 @default.
• W1983086275 cites W2165508684 @default.
• W1983086275 cites W2334333130 @default.
• W1983086275 cites W2951995354 @default.
• W1983086275 cites W2952217415 @default.
• W1983086275 cites W2952342993 @default.
• W1983086275 cites W2953265540 @default.
• W1983086275 cites W3005189550 @default.
• W1983086275 cites W4238249562 @default.
• W1983086275 doi "https://doi.org/10.1021/om0340490" @default.
• W1983086275 hasPublicationYear "2003" @default.
• W1983086275 type Work @default.
• W1983086275 sameAs 1983086275 @default.
• W1983086275 citedByCount "15" @default.
• W1983086275 countsByYear W19830862752012 @default.
• W1983086275 countsByYear W19830862752018 @default.
• W1983086275 countsByYear W19830862752019 @default.
• W1983086275 crossrefType "journal-article" @default.
• W1983086275 hasAuthorship W1983086275A5021701838 @default.
• W1983086275 hasAuthorship W1983086275A5042534009 @default.
• W1983086275 hasConcept C147597530 @default.
• W1983086275 hasConcept C161790260 @default.
• W1983086275 hasConcept C171999351 @default.
• W1983086275 hasConcept C178790620 @default.
• W1983086275 hasConcept C185592680 @default.
• W1983086275 hasConcept C201194858 @default.
• W1983086275 hasConcept C2776017861 @default.
• W1983086275 hasConcept C2778176622 @default.
• W1983086275 hasConcept C2778652500 @default.
• W1983086275 hasConcept C2779546866 @default.
• W1983086275 hasConcept C2779664164 @default.
• W1983086275 hasConcept C71240020 @default.
• W1983086275 hasConcept C75473681 @default.
• W1983086275 hasConcept C8010536 @default.
• W1983086275 hasConcept C89031862 @default.
• W1983086275 hasConceptScore W1983086275C147597530 @default.
• W1983086275 hasConceptScore W1983086275C161790260 @default.
• W1983086275 hasConceptScore W1983086275C171999351 @default.
• W1983086275 hasConceptScore W1983086275C178790620 @default.
• W1983086275 hasConceptScore W1983086275C185592680 @default.
• W1983086275 hasConceptScore W1983086275C201194858 @default.
• W1983086275 hasConceptScore W1983086275C2776017861 @default.
• W1983086275 hasConceptScore W1983086275C2778176622 @default.
• W1983086275 hasConceptScore W1983086275C2778652500 @default.
• W1983086275 hasConceptScore W1983086275C2779546866 @default.
• W1983086275 hasConceptScore W1983086275C2779664164 @default.
• W1983086275 hasConceptScore W1983086275C71240020 @default.

• next