FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2014824473> ?p ?o ?g. }

• W2014824473 endingPage "4924" @default.
• W2014824473 startingPage "4918" @default.
• W2014824473 abstract "Ground-state rotational spectra were observed for the four symmetric-top isotopomers H3P···H35Cl, H3P···H37Cl, H3P···D35Cl and D3P···H35Cl and the four asymmetric-rotor isotopomers H2DP···H35Cl, H2DP···H37Cl, HD2P···D35Cl and H2DP···D35Cl of a complex formed in mixtures of phosphine and hydrogen chloride. Rotational constants, centrifugal distortion constants, Cl nuclear quadrupole coupling constants and spin–rotation coupling constants were determined through spectral analyses. Interpretation of various of the spectroscopic constants with the aid of models of the complex provided information about its symmetry and geometry, about the strength of the intermolecular binding and about the subunit dynamics. The complex has C3v symmetry and the order of the nuclei is unambiguously established as H3P···HCl. Ab initio calculations carried out with three different basis sets [6-311++G(d,p), aug-cc-pVDZ, and aug-cc-pVTZ] and with electron correlation taken into account at the MP2 level were used to optimise the geometry under the assumption of C3v symmetry and indicated that only small geometrical distortions of the PH3 and HCl subunits accompany formation of the complex. By assuming that similar distortions are also appropriate to experimental geometries of the subunits, the rotational constants of the symmetric-top isotopomers of the complex were used to establish the distances r(P···H) and r(P···Cl). Although r(P···H) was constant at 2.5802(2) Å for the three species based on PH3, this distance shortened to 2.5736(5) Å in D3P···H35Cl. An alternative analysis indicated that r(P···Cl) shortened by 0.0014 Å per D atom substituted for phosphine H atoms in H3P···H35Cl, an effect attributed to an increased magnitude of the electric dipole moment of PH3 as it is deuteriated. The centrifugal distortion constants DJ and D = 2DJ+DJK were used to determine values of the quadratic intermolecular stretching and bending force constants kσ and kθθ, respectively. The latter also yielded an average value 〈θ2〉1/2 of the PH3 oscillation angle θ, which decreased significantly for D3P···H35Cl relative to the (constant) value for species based on PH3. After correction of the Cl nuclear quadrupole coupling constant of H3P···H35Cl for the effects of the electric field gradient due to PH3 by using estimates from the MP2/aug-cc-pVTZ calculation, the corrected value was used to give the average βav = cos−1〈cos2β〉1/2 = 15° for the oscillation angle of the HCl subunit." @default.
• W2014824473 created "2016-06-24" @default.
• W2014824473 creator A5009749885 @default.
• W2014824473 creator A5033548127 @default.
• W2014824473 creator A5061730291 @default.
• W2014824473 creator A5077951411 @default.
• W2014824473 date "2000-01-01" @default.
• W2014824473 modified "2023-09-25" @default.
• W2014824473 title "The hydrogen-bonded complex H3P···HCl investigated by a combination of rotational spectroscopy and ab initio SCF calculations" @default.
• W2014824473 cites W1566865853 @default.
• W2014824473 cites W1967976946 @default.
• W2014824473 cites W1968834665 @default.
• W2014824473 cites W1976074776 @default.
• W2014824473 cites W1985790811 @default.
• W2014824473 cites W1993077801 @default.
• W2014824473 cites W2011461043 @default.
• W2014824473 cites W2016184685 @default.
• W2014824473 cites W2019516187 @default.
• W2014824473 cites W2035281414 @default.
• W2014824473 cites W2041313674 @default.
• W2014824473 cites W2042711827 @default.
• W2014824473 cites W2042962372 @default.
• W2014824473 cites W2049996223 @default.
• W2014824473 cites W2057369825 @default.
• W2014824473 cites W2063167911 @default.
• W2014824473 cites W2069723789 @default.
• W2014824473 cites W2069918868 @default.
• W2014824473 cites W2109633234 @default.
• W2014824473 doi "https://doi.org/10.1039/b005390m" @default.
• W2014824473 hasPublicationYear "2000" @default.
• W2014824473 type Work @default.
• W2014824473 sameAs 2014824473 @default.
• W2014824473 citedByCount "9" @default.
• W2014824473 countsByYear W20148244732012 @default.
• W2014824473 countsByYear W20148244732014 @default.
• W2014824473 countsByYear W20148244732015 @default.
• W2014824473 countsByYear W20148244732018 @default.
• W2014824473 crossrefType "journal-article" @default.
• W2014824473 hasAuthorship W2014824473A5009749885 @default.
• W2014824473 hasAuthorship W2014824473A5033548127 @default.
• W2014824473 hasAuthorship W2014824473A5061730291 @default.
• W2014824473 hasAuthorship W2014824473A5077951411 @default.
• W2014824473 hasConcept C121332964 @default.
• W2014824473 hasConcept C127124265 @default.
• W2014824473 hasConcept C147597530 @default.
• W2014824473 hasConcept C178790620 @default.
• W2014824473 hasConcept C183276030 @default.
• W2014824473 hasConcept C183971685 @default.
• W2014824473 hasConcept C184779094 @default.
• W2014824473 hasConcept C185592680 @default.
• W2014824473 hasConcept C2781442258 @default.
• W2014824473 hasConcept C31100168 @default.
• W2014824473 hasConcept C32909587 @default.
• W2014824473 hasConcept C39984356 @default.
• W2014824473 hasConcept C41999313 @default.
• W2014824473 hasConcept C62520636 @default.
• W2014824473 hasConceptScore W2014824473C121332964 @default.
• W2014824473 hasConceptScore W2014824473C127124265 @default.
• W2014824473 hasConceptScore W2014824473C147597530 @default.
• W2014824473 hasConceptScore W2014824473C178790620 @default.
• W2014824473 hasConceptScore W2014824473C183276030 @default.
• W2014824473 hasConceptScore W2014824473C183971685 @default.
• W2014824473 hasConceptScore W2014824473C184779094 @default.
• W2014824473 hasConceptScore W2014824473C185592680 @default.
• W2014824473 hasConceptScore W2014824473C2781442258 @default.
• W2014824473 hasConceptScore W2014824473C31100168 @default.
• W2014824473 hasConceptScore W2014824473C32909587 @default.
• W2014824473 hasConceptScore W2014824473C39984356 @default.
• W2014824473 hasConceptScore W2014824473C41999313 @default.
• W2014824473 hasConceptScore W2014824473C62520636 @default.
• W2014824473 hasIssue "21" @default.
• W2014824473 hasLocation W20148244731 @default.
• W2014824473 hasOpenAccess W2014824473 @default.
• W2014824473 hasPrimaryLocation W20148244731 @default.
• W2014824473 hasRelatedWork W1971670154 @default.
• W2014824473 hasRelatedWork W1980172980 @default.
• W2014824473 hasRelatedWork W1993013712 @default.
• W2014824473 hasRelatedWork W2005365471 @default.
• W2014824473 hasRelatedWork W2009206286 @default.
• W2014824473 hasRelatedWork W2053923233 @default.
• W2014824473 hasRelatedWork W2059715126 @default.
• W2014824473 hasRelatedWork W2060839469 @default.
• W2014824473 hasRelatedWork W2088170494 @default.
• W2014824473 hasRelatedWork W4253967905 @default.
• W2014824473 hasVolume "2" @default.
• W2014824473 isParatext "false" @default.
• W2014824473 isRetracted "false" @default.
• W2014824473 magId "2014824473" @default.
• W2014824473 workType "article" @default.