FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2136182009> ?p ?o ?g. }

• W2136182009 endingPage "5164" @default.
• W2136182009 startingPage "5158" @default.
• W2136182009 abstract "Structural and electronic features of the linear 1,4-diphosphabutadiyne PC–CP and its rhombic isomer were explored using ab initio quantum chemical methods. Portions of the lower-lying [C2P2] potential energy surfaces of both neutral and ionized states were constructed. Geometries, rotational constants, vibrational frequencies, proton affinities and heats of formation of the ground state planar structures were determined using B3LYP and CCSD(T) computations. The vertical excitation and ionization energies were evaluated using the equation of motion EOM-CCSD. Atomic basis sets of different qualities ranging from 6-311++G(d,p) to aug-cc-pV6Z, were employed. Some thermochemical parameters were evaluated as follows: heat of formation at 0 K ΔfH0(PCCP) = 413 ± 8 kJ/mol−1, adiabatic ionization energy IEa(PCCP) = 9.6 ± 0.2 eV, proton affinity PA(PCCP) = 715 ± 8 kJ mol−1. The heats of formation at 0 K of relevant species are: ΔfH0(CP) = 510 kJ mol−1 and ΔfH0(HCP) = 225 kJ mol−1, and the dissociation energies, De(H–CP) = 501 kJ mol−1 and De(PC–CP) = 606 kJ mol−1, with expected errors of ±10 kJ mol−1." @default.
• W2136182009 created "2016-06-24" @default.
• W2136182009 creator A5003396849 @default.
• W2136182009 creator A5047934483 @default.
• W2136182009 creator A5066671377 @default.
• W2136182009 creator A5072368383 @default.
• W2136182009 date "2001-11-26" @default.
• W2136182009 modified "2023-10-18" @default.
• W2136182009 title "PCCP and its isomers: a theoretical studyElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b106927f/" @default.
• W2136182009 cites W1973438031 @default.
• W2136182009 cites W1975210052 @default.
• W2136182009 cites W1977208101 @default.
• W2136182009 cites W1981128111 @default.
• W2136182009 cites W1996692376 @default.
• W2136182009 cites W1999279212 @default.
• W2136182009 cites W2001080524 @default.
• W2136182009 cites W2005365471 @default.
• W2136182009 cites W2014684755 @default.
• W2136182009 cites W2021769180 @default.
• W2136182009 cites W2023271753 @default.
• W2136182009 cites W2030004856 @default.
• W2136182009 cites W2038864612 @default.
• W2136182009 cites W2045193795 @default.
• W2136182009 cites W2052611608 @default.
• W2136182009 cites W2054063604 @default.
• W2136182009 cites W2054662110 @default.
• W2136182009 cites W2062940198 @default.
• W2136182009 cites W2066481445 @default.
• W2136182009 cites W2067723376 @default.
• W2136182009 cites W2069377479 @default.
• W2136182009 cites W2074478716 @default.
• W2136182009 cites W2075615301 @default.
• W2136182009 cites W2087019653 @default.
• W2136182009 cites W2092930273 @default.
• W2136182009 cites W2113177247 @default.
• W2136182009 cites W2125948096 @default.
• W2136182009 cites W2143981217 @default.
• W2136182009 cites W2313561045 @default.
• W2136182009 cites W2406465441 @default.
• W2136182009 cites W2993668224 @default.
• W2136182009 cites W616781962 @default.
• W2136182009 doi "https://doi.org/10.1039/b106927f" @default.
• W2136182009 hasPublicationYear "2001" @default.
• W2136182009 type Work @default.
• W2136182009 sameAs 2136182009 @default.
• W2136182009 citedByCount "12" @default.
• W2136182009 countsByYear W21361820092012 @default.
• W2136182009 countsByYear W21361820092013 @default.
• W2136182009 countsByYear W21361820092017 @default.
• W2136182009 crossrefType "journal-article" @default.
• W2136182009 hasAuthorship W2136182009A5003396849 @default.
• W2136182009 hasAuthorship W2136182009A5047934483 @default.
• W2136182009 hasAuthorship W2136182009A5066671377 @default.
• W2136182009 hasAuthorship W2136182009A5072368383 @default.
• W2136182009 hasConcept C102931765 @default.
• W2136182009 hasConcept C109663097 @default.
• W2136182009 hasConcept C121332964 @default.
• W2136182009 hasConcept C145148216 @default.
• W2136182009 hasConcept C147192597 @default.
• W2136182009 hasConcept C147368240 @default.
• W2136182009 hasConcept C147597530 @default.
• W2136182009 hasConcept C147789679 @default.
• W2136182009 hasConcept C152365726 @default.
• W2136182009 hasConcept C178790620 @default.
• W2136182009 hasConcept C183971685 @default.
• W2136182009 hasConcept C184779094 @default.
• W2136182009 hasConcept C185592680 @default.
• W2136182009 hasConcept C198291218 @default.
• W2136182009 hasConcept C2781442258 @default.
• W2136182009 hasConcept C32909587 @default.
• W2136182009 hasConcept C62396407 @default.
• W2136182009 hasConcept C65956243 @default.
• W2136182009 hasConcept C69523127 @default.
• W2136182009 hasConcept C97355855 @default.
• W2136182009 hasConceptScore W2136182009C102931765 @default.
• W2136182009 hasConceptScore W2136182009C109663097 @default.
• W2136182009 hasConceptScore W2136182009C121332964 @default.
• W2136182009 hasConceptScore W2136182009C145148216 @default.
• W2136182009 hasConceptScore W2136182009C147192597 @default.
• W2136182009 hasConceptScore W2136182009C147368240 @default.
• W2136182009 hasConceptScore W2136182009C147597530 @default.
• W2136182009 hasConceptScore W2136182009C147789679 @default.
• W2136182009 hasConceptScore W2136182009C152365726 @default.
• W2136182009 hasConceptScore W2136182009C178790620 @default.
• W2136182009 hasConceptScore W2136182009C183971685 @default.
• W2136182009 hasConceptScore W2136182009C184779094 @default.
• W2136182009 hasConceptScore W2136182009C185592680 @default.
• W2136182009 hasConceptScore W2136182009C198291218 @default.
• W2136182009 hasConceptScore W2136182009C2781442258 @default.
• W2136182009 hasConceptScore W2136182009C32909587 @default.
• W2136182009 hasConceptScore W2136182009C62396407 @default.
• W2136182009 hasConceptScore W2136182009C65956243 @default.
• W2136182009 hasConceptScore W2136182009C69523127 @default.
• W2136182009 hasConceptScore W2136182009C97355855 @default.
• W2136182009 hasIssue "23" @default.
• W2136182009 hasLocation W21361820091 @default.
• W2136182009 hasOpenAccess W2136182009 @default.
• W2136182009 hasPrimaryLocation W21361820091 @default.

• next