Matches in SemOpenAlex for { <https://semopenalex.org/work/W2553803675> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W2553803675 abstract "The DFT and MP2 method at high level were used for calculating the relative energies of the 24 conformers of the prepared compounds PdCl2(PhCN)2, PdCl2(DMSO)2, PdCl2(DTO), NiCl2(DTO). The DFT, MP2, PM7 and PM3 energy calculations help to predict the most stable structure among the other probable structures.Both quantum method showed that PD1-trans isomer was the most stable for PdCl2(PhCN)2. For PdC12(DMSO)2, the PD9-DMSO-trans(S,S) was more stable than the other three isomers.The relative energy calculations for the six PdCl2(DTO) isomers, showed that, among the three amide isomers, the PD5-trans-A(N,S) was the most stable, and among the three imide isomers the PD6cis-I-(N,N) was the most stable, among the total six amide and imide isomers, the PD5-trans-A(N,S) was more stable than PD6-cis-I(N,N).For Ni complexes, the results of relative energies calculated showed that, among amide and imide complexes, Ni5-trans-A(N,S) was the most stable complexes, while among the three imide isomers the Ni6-cis-I(N,N) was the most stable. The TD-DFT and Semi-empirical PM7 method were used for calculating the UV and IR spectra. The results of the vibrational calculations were in good agreement with those obtained from the energy calculations and the experimental UV and IR study came in accordance with the theoretical calculation." @default.
- W2553803675 created "2016-11-30" @default.
- W2553803675 creator A5019425062 @default.
- W2553803675 creator A5068828113 @default.
- W2553803675 creator A5084416287 @default.
- W2553803675 creator A5085972206 @default.
- W2553803675 date "2014-01-01" @default.
- W2553803675 modified "2023-09-24" @default.
- W2553803675 title "DFT and MP2 Study of Pd(II) and Ni(II) PhCN, DMSO and Dithiooxamide Complexes- Part II: Theoretical" @default.
- W2553803675 cites W1586122318 @default.
- W2553803675 cites W1595263782 @default.
- W2553803675 cites W1607426748 @default.
- W2553803675 cites W2060583620 @default.
- W2553803675 cites W3022602249 @default.
- W2553803675 cites W629709966 @default.
- W2553803675 hasPublicationYear "2014" @default.
- W2553803675 type Work @default.
- W2553803675 sameAs 2553803675 @default.
- W2553803675 citedByCount "0" @default.
- W2553803675 crossrefType "journal-article" @default.
- W2553803675 hasAuthorship W2553803675A5019425062 @default.
- W2553803675 hasAuthorship W2553803675A5068828113 @default.
- W2553803675 hasAuthorship W2553803675A5084416287 @default.
- W2553803675 hasAuthorship W2553803675A5085972206 @default.
- W2553803675 hasConcept C121332964 @default.
- W2553803675 hasConcept C1276947 @default.
- W2553803675 hasConcept C147597530 @default.
- W2553803675 hasConcept C147789679 @default.
- W2553803675 hasConcept C152365726 @default.
- W2553803675 hasConcept C176788430 @default.
- W2553803675 hasConcept C178790620 @default.
- W2553803675 hasConcept C185592680 @default.
- W2553803675 hasConcept C18705241 @default.
- W2553803675 hasConcept C2777604212 @default.
- W2553803675 hasConcept C2778439535 @default.
- W2553803675 hasConcept C32909587 @default.
- W2553803675 hasConcept C4839761 @default.
- W2553803675 hasConcept C71240020 @default.
- W2553803675 hasConcept C8010536 @default.
- W2553803675 hasConceptScore W2553803675C121332964 @default.
- W2553803675 hasConceptScore W2553803675C1276947 @default.
- W2553803675 hasConceptScore W2553803675C147597530 @default.
- W2553803675 hasConceptScore W2553803675C147789679 @default.
- W2553803675 hasConceptScore W2553803675C152365726 @default.
- W2553803675 hasConceptScore W2553803675C176788430 @default.
- W2553803675 hasConceptScore W2553803675C178790620 @default.
- W2553803675 hasConceptScore W2553803675C185592680 @default.
- W2553803675 hasConceptScore W2553803675C18705241 @default.
- W2553803675 hasConceptScore W2553803675C2777604212 @default.
- W2553803675 hasConceptScore W2553803675C2778439535 @default.
- W2553803675 hasConceptScore W2553803675C32909587 @default.
- W2553803675 hasConceptScore W2553803675C4839761 @default.
- W2553803675 hasConceptScore W2553803675C71240020 @default.
- W2553803675 hasConceptScore W2553803675C8010536 @default.
- W2553803675 hasLocation W25538036751 @default.
- W2553803675 hasOpenAccess W2553803675 @default.
- W2553803675 hasPrimaryLocation W25538036751 @default.
- W2553803675 hasRelatedWork W1971878873 @default.
- W2553803675 hasRelatedWork W1974777817 @default.
- W2553803675 hasRelatedWork W1977652260 @default.
- W2553803675 hasRelatedWork W1979653691 @default.
- W2553803675 hasRelatedWork W2053618678 @default.
- W2553803675 hasRelatedWork W2056181877 @default.
- W2553803675 hasRelatedWork W2059248176 @default.
- W2553803675 hasRelatedWork W2059253674 @default.
- W2553803675 hasRelatedWork W2061012683 @default.
- W2553803675 hasRelatedWork W2068345496 @default.
- W2553803675 hasRelatedWork W2094846261 @default.
- W2553803675 hasRelatedWork W2106567952 @default.
- W2553803675 hasRelatedWork W2325718488 @default.
- W2553803675 hasRelatedWork W2350535996 @default.
- W2553803675 hasRelatedWork W2351292430 @default.
- W2553803675 hasRelatedWork W2382887935 @default.
- W2553803675 hasRelatedWork W2386618423 @default.
- W2553803675 hasRelatedWork W2906885313 @default.
- W2553803675 hasRelatedWork W2939161675 @default.
- W2553803675 hasRelatedWork W3175470786 @default.
- W2553803675 isParatext "false" @default.
- W2553803675 isRetracted "false" @default.
- W2553803675 magId "2553803675" @default.
- W2553803675 workType "article" @default.