Matches in SemOpenAlex for { <https://semopenalex.org/work/W2063686408> ?p ?o ?g. }
Showing items 1 to 73 of
73
with 100 items per page.
- W2063686408 endingPage "105" @default.
- W2063686408 startingPage "101" @default.
- W2063686408 abstract "In our computational study of trans-Rh(PH3)2(CO)X (X = NCO, NCS), we employed the Becke hybrid three-parameter DFT method using the Lee, Yang and Parr correlation functional (B3LYP) and the double-ζ plus polarization basis set (DZP). Our optimized complexes have a slightly distorted square-planar structure with moderate bending of the phosphine ligands towards the uninegative ligand X−. The predicted structures compare favorably with experimental data for trans-Rh(PPh3)2(CO)NCO. Computationally predicted vibrational frequencies ν(CO) and ν(CN) for trans-Rh(PPh3)2(CO)NCO compare well with solution-phase FTIR data. Based upon trends in computed and experimental frequency shifts, we predict solution-phase ν(CO) frequencies for trans-Rh(PY3)2(CO)NCS (Y = Me, Ph). Performance of B3LYP and BLYP functionals is also discussed and compared to results obtained using the Hartree-Fock (HF) method." @default.
- W2063686408 created "2016-06-24" @default.
- W2063686408 creator A5034792519 @default.
- W2063686408 creator A5041496852 @default.
- W2063686408 date "1998-02-01" @default.
- W2063686408 modified "2023-09-27" @default.
- W2063686408 title "Investigations of trans-Rh(PY3)2(CO)X (X = NCO, NCS; Y = H, Me, Ph) complexes using density functional theory" @default.
- W2063686408 cites W1516933842 @default.
- W2063686408 cites W1550061415 @default.
- W2063686408 cites W1965694186 @default.
- W2063686408 cites W1983288108 @default.
- W2063686408 cites W1986354168 @default.
- W2063686408 cites W1995461082 @default.
- W2063686408 cites W2004230772 @default.
- W2063686408 cites W2037256981 @default.
- W2063686408 cites W2039035988 @default.
- W2063686408 cites W2063440454 @default.
- W2063686408 cites W2079677571 @default.
- W2063686408 cites W2143981217 @default.
- W2063686408 cites W2949873038 @default.
- W2063686408 doi "https://doi.org/10.1016/s0166-1280(97)00210-8" @default.
- W2063686408 hasPublicationYear "1998" @default.
- W2063686408 type Work @default.
- W2063686408 sameAs 2063686408 @default.
- W2063686408 citedByCount "2" @default.
- W2063686408 crossrefType "journal-article" @default.
- W2063686408 hasAuthorship W2063686408A5034792519 @default.
- W2063686408 hasAuthorship W2063686408A5041496852 @default.
- W2063686408 hasConcept C147597530 @default.
- W2063686408 hasConcept C147789679 @default.
- W2063686408 hasConcept C152365726 @default.
- W2063686408 hasConcept C161790260 @default.
- W2063686408 hasConcept C178790620 @default.
- W2063686408 hasConcept C185592680 @default.
- W2063686408 hasConcept C192562407 @default.
- W2063686408 hasConcept C205049153 @default.
- W2063686408 hasConcept C2777716191 @default.
- W2063686408 hasConcept C44280652 @default.
- W2063686408 hasConcept C55493867 @default.
- W2063686408 hasConcept C65956243 @default.
- W2063686408 hasConceptScore W2063686408C147597530 @default.
- W2063686408 hasConceptScore W2063686408C147789679 @default.
- W2063686408 hasConceptScore W2063686408C152365726 @default.
- W2063686408 hasConceptScore W2063686408C161790260 @default.
- W2063686408 hasConceptScore W2063686408C178790620 @default.
- W2063686408 hasConceptScore W2063686408C185592680 @default.
- W2063686408 hasConceptScore W2063686408C192562407 @default.
- W2063686408 hasConceptScore W2063686408C205049153 @default.
- W2063686408 hasConceptScore W2063686408C2777716191 @default.
- W2063686408 hasConceptScore W2063686408C44280652 @default.
- W2063686408 hasConceptScore W2063686408C55493867 @default.
- W2063686408 hasConceptScore W2063686408C65956243 @default.
- W2063686408 hasIssue "1-2" @default.
- W2063686408 hasLocation W20636864081 @default.
- W2063686408 hasOpenAccess W2063686408 @default.
- W2063686408 hasPrimaryLocation W20636864081 @default.
- W2063686408 hasRelatedWork W1779262232 @default.
- W2063686408 hasRelatedWork W1976871540 @default.
- W2063686408 hasRelatedWork W1990581312 @default.
- W2063686408 hasRelatedWork W2105740696 @default.
- W2063686408 hasRelatedWork W2324318733 @default.
- W2063686408 hasRelatedWork W2333212464 @default.
- W2063686408 hasRelatedWork W2359208223 @default.
- W2063686408 hasRelatedWork W2593819759 @default.
- W2063686408 hasRelatedWork W2897370109 @default.
- W2063686408 hasRelatedWork W4220687131 @default.
- W2063686408 hasVolume "425" @default.
- W2063686408 isParatext "false" @default.
- W2063686408 isRetracted "false" @default.
- W2063686408 magId "2063686408" @default.
- W2063686408 workType "article" @default.