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http://dx.doi.org/10.18419/opus-1255
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DC Element | Wert | Sprache |
---|---|---|
dc.contributor.author | Schmidt, H. M. | de |
dc.contributor.author | Stoll, Hermann | de |
dc.contributor.author | Preuss, Heinzwerner | de |
dc.contributor.author | Becker, Gerd | de |
dc.contributor.author | Mundt, Otto | de |
dc.date.accessioned | 2010-01-21 | de |
dc.date.accessioned | 2016-03-31T07:48:03Z | - |
dc.date.available | 2010-01-21 | de |
dc.date.available | 2016-03-31T07:48:03Z | - |
dc.date.issued | 1992 | de |
dc.identifier.other | 347332064 | de |
dc.identifier.uri | http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-50213 | de |
dc.identifier.uri | http://elib.uni-stuttgart.de/handle/11682/1272 | - |
dc.identifier.uri | http://dx.doi.org/10.18419/opus-1255 | - |
dc.description.abstract | The effect of substituents R (R = H, H 3 C, F or H 5 C 6) on C≡E groups in alkylidyne compounds R - C ≡ E (E = N, P, As or Sb) has been studied at the level of valence electron CEPA (coupled electron pair approximation) calculations. Although the reactivities of R-C ≡ E compounds differ widely (depending on E), the isolated molecules all have surprisingly similar electronic structures. For the H, H 3,C and F species, our calculated bond lengths r e,(R- C) and r e,(C ≡E) agree well with experimental values where such are known. Along with the force constants, some trends for the changes in bond strength emerge. A plausible dependence of the dipole moments on E is observed. For benzonitrile (H 5 C 6 - C ≡N), published experimental values of the C - C( ≡ N) bond length differ. The problem is explored using several basis sets and methods to obtain a value of 1.436(10)A. The C...C( ≡P) bond length in benxylidynephosphane (H 5,C6,-C≡P) is calculated to be 1.435(10)A. Possible uncertainties of some of the experimental values are discussed. | en |
dc.language.iso | en | de |
dc.rights | info:eu-repo/semantics/openAccess | de |
dc.subject.classification | Alkylidingruppe , Substitutionsreaktion | de |
dc.subject.ddc | 540 | de |
dc.title | Coupled electron pair calculations for R–C≡E molecules (E = N, P, As or Sb) | en |
dc.type | article | de |
dc.date.updated | 2014-09-11 | de |
ubs.fakultaet | Fakultät Chemie | de |
ubs.fakultaet | Fakultät Chemie | de |
ubs.institut | Institut für Theoretische Chemie | de |
ubs.institut | Institut für Anorganische Chemie | de |
ubs.opusid | 5021 | de |
ubs.publikation.source | Journal of molecular structure, Theochem 262 (1992), S. 171-185. URL http://dx.doi.org./10.1016/0166-1280(92)85107-V | de |
ubs.publikation.typ | Zeitschriftenartikel | de |
Enthalten in den Sammlungen: | 03 Fakultät Chemie |
Dateien zu dieser Ressource:
Datei | Beschreibung | Größe | Format | |
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mun26.pdf | 1,03 MB | Adobe PDF | Öffnen/Anzeigen |
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