Matches in SemOpenAlex for { <https://semopenalex.org/work/W2009763608> ?p ?o ?g. }
Showing items 1 to 99 of
99
with 100 items per page.
- W2009763608 endingPage "2409" @default.
- W2009763608 startingPage "2399" @default.
- W2009763608 abstract "NBO analysis, density functional theory (DFT: B3LYP/6-31G*//B3LYP/6-31G*) and ab initio molecular orbital (MO: MP2/6-31G*//B3LYP/6-31G*) based methods were used to study the stereoeletronic effects on the conformational properties of 1,3-dioxane (1), 1,3-dithiane (2) and 1,3-diselenane (3). The obtained B3LYP/6-31G*//B3LYP/6-31G* and MP2/6-31G*//B3LYP/6-31G* results show that the ring flipping barrier heights [via rotation about C─M bond, (M ═ O (1), M ═ S (2) and M ═ Se (3))] decrease from compound 1 to compound 3. Based on the optimized ground state geometries using B3LYP/6-31G** method, the NBO analysis of donor-acceptor (bond-antibond) interactions revealed that the stabilization energies associated with the electronic delocalization from the equatorial non-bonding Lone Pair orbitals [LP(e)M1] to σ C2− M3 antibonding orbitals, decrease form 1 to 3. The LP(e)M1→ σ C2− M3 resonance energies for compounds 1–3 are 12.66, 6.73 and 5.33 kcal mol−1, respectively. The LP(e)M1→ σ C2− M3 delocalizations could fairly explain the decrease of occupancies of LP(e)M1 non-bonding orbitals and the increase of occupancies of σ C2− M3 anti-bonding orbitals, from compound 1 to 3. The electronic delocalization from LP(e)M1 non-bonding orbitals to σ C2− M3 anti-bonding orbitals increase the ground state structure stability, therefore, the decrease of LP(e)M1→ σ C2− M3 delocalizations could fairly explain the easiness of ring flipping processes from compound 1 to 3." @default.
- W2009763608 created "2016-06-24" @default.
- W2009763608 creator A5014596513 @default.
- W2009763608 creator A5037405649 @default.
- W2009763608 date "2008-09-15" @default.
- W2009763608 modified "2023-09-27" @default.
- W2009763608 title "Stereoelectronic Effects on the Conformational Properties of 1,3-Dioxane, 1,3-Dithiane, and 1,3-Diselenane: An Ab Initio Study and NBO Analysis" @default.
- W2009763608 cites W1976221647 @default.
- W2009763608 cites W1976836763 @default.
- W2009763608 cites W1977799603 @default.
- W2009763608 cites W1985802182 @default.
- W2009763608 cites W1990518549 @default.
- W2009763608 cites W1995295369 @default.
- W2009763608 cites W1999916825 @default.
- W2009763608 cites W2011645800 @default.
- W2009763608 cites W2011805684 @default.
- W2009763608 cites W2023271753 @default.
- W2009763608 cites W2028064575 @default.
- W2009763608 cites W2033387556 @default.
- W2009763608 cites W2038767330 @default.
- W2009763608 cites W2039254832 @default.
- W2009763608 cites W2048420955 @default.
- W2009763608 cites W2070342107 @default.
- W2009763608 cites W2073246783 @default.
- W2009763608 cites W2134756083 @default.
- W2009763608 cites W2143981217 @default.
- W2009763608 cites W2322687521 @default.
- W2009763608 cites W2333907856 @default.
- W2009763608 cites W2335343963 @default.
- W2009763608 cites W2950657238 @default.
- W2009763608 cites W4239370469 @default.
- W2009763608 doi "https://doi.org/10.1080/10426500801963780" @default.
- W2009763608 hasPublicationYear "2008" @default.
- W2009763608 type Work @default.
- W2009763608 sameAs 2009763608 @default.
- W2009763608 citedByCount "1" @default.
- W2009763608 countsByYear W20097636082022 @default.
- W2009763608 crossrefType "journal-article" @default.
- W2009763608 hasAuthorship W2009763608A5014596513 @default.
- W2009763608 hasAuthorship W2009763608A5037405649 @default.
- W2009763608 hasConcept C121332964 @default.
- W2009763608 hasConcept C130188946 @default.
- W2009763608 hasConcept C139358910 @default.
- W2009763608 hasConcept C147120987 @default.
- W2009763608 hasConcept C147597530 @default.
- W2009763608 hasConcept C152365726 @default.
- W2009763608 hasConcept C178790620 @default.
- W2009763608 hasConcept C185592680 @default.
- W2009763608 hasConcept C189394030 @default.
- W2009763608 hasConcept C2781442258 @default.
- W2009763608 hasConcept C32909587 @default.
- W2009763608 hasConcept C46000676 @default.
- W2009763608 hasConcept C53848692 @default.
- W2009763608 hasConcept C62520636 @default.
- W2009763608 hasConcept C65956243 @default.
- W2009763608 hasConcept C66562760 @default.
- W2009763608 hasConcept C70050531 @default.
- W2009763608 hasConcept C8010536 @default.
- W2009763608 hasConcept C95269574 @default.
- W2009763608 hasConceptScore W2009763608C121332964 @default.
- W2009763608 hasConceptScore W2009763608C130188946 @default.
- W2009763608 hasConceptScore W2009763608C139358910 @default.
- W2009763608 hasConceptScore W2009763608C147120987 @default.
- W2009763608 hasConceptScore W2009763608C147597530 @default.
- W2009763608 hasConceptScore W2009763608C152365726 @default.
- W2009763608 hasConceptScore W2009763608C178790620 @default.
- W2009763608 hasConceptScore W2009763608C185592680 @default.
- W2009763608 hasConceptScore W2009763608C189394030 @default.
- W2009763608 hasConceptScore W2009763608C2781442258 @default.
- W2009763608 hasConceptScore W2009763608C32909587 @default.
- W2009763608 hasConceptScore W2009763608C46000676 @default.
- W2009763608 hasConceptScore W2009763608C53848692 @default.
- W2009763608 hasConceptScore W2009763608C62520636 @default.
- W2009763608 hasConceptScore W2009763608C65956243 @default.
- W2009763608 hasConceptScore W2009763608C66562760 @default.
- W2009763608 hasConceptScore W2009763608C70050531 @default.
- W2009763608 hasConceptScore W2009763608C8010536 @default.
- W2009763608 hasConceptScore W2009763608C95269574 @default.
- W2009763608 hasIssue "10" @default.
- W2009763608 hasLocation W20097636081 @default.
- W2009763608 hasOpenAccess W2009763608 @default.
- W2009763608 hasPrimaryLocation W20097636081 @default.
- W2009763608 hasRelatedWork W1164147118 @default.
- W2009763608 hasRelatedWork W1912676951 @default.
- W2009763608 hasRelatedWork W1976325797 @default.
- W2009763608 hasRelatedWork W1992961592 @default.
- W2009763608 hasRelatedWork W2048599814 @default.
- W2009763608 hasRelatedWork W2056983489 @default.
- W2009763608 hasRelatedWork W2293651 @default.
- W2009763608 hasRelatedWork W2747596682 @default.
- W2009763608 hasRelatedWork W2890282255 @default.
- W2009763608 hasRelatedWork W4206001248 @default.
- W2009763608 hasVolume "183" @default.
- W2009763608 isParatext "false" @default.
- W2009763608 isRetracted "false" @default.
- W2009763608 magId "2009763608" @default.
- W2009763608 workType "article" @default.