Matches in SemOpenAlex for { <https://semopenalex.org/work/W2594615728> ?p ?o ?g. }
- W2594615728 endingPage "2522" @default.
- W2594615728 startingPage "2515" @default.
- W2594615728 abstract "Explaining the nature of the E–O chemical bond (E = Si, Ge, Sn) has been a great challenge for theoretical chemists during the last decades. Among the large number of models used for this purpose, the one based on hyperconjugative interactions sheds more light on the nature of chemical bonding in siloxanes. Starting from this concept, this study aimed to evaluate the impact of siloxane type hyperconjugative effects on the structural features of germoxanic and stannoxanic species and in addition to assess if p–d-like back-bonding interactions can also play important roles in determining the particular structures of these heavier analogues of ethers. Natural bond orbital deletion (NBO DEL) optimizations, carried out at the DFT level of theory, revealed that hyperconjugative effects dictate to a large extent the structural behavior of these species. Furthermore, this study points out that p–d back-bonding interactions also influence the equilibrium geometry of these species, although acting as a secondary electronic effect within the E–O–E moieties (E = Si, Ge, Sn)." @default.
- W2594615728 created "2017-03-16" @default.
- W2594615728 creator A5066686470 @default.
- W2594615728 creator A5068172106 @default.
- W2594615728 creator A5091227740 @default.
- W2594615728 date "2017-03-22" @default.
- W2594615728 modified "2023-09-27" @default.
- W2594615728 title "Bridging a Knowledge Gap from Siloxanes to Germoxanes and Stannoxanes. A Theoretical Natural Bond Orbital Study" @default.
- W2594615728 cites W1967529111 @default.
- W2594615728 cites W1967645480 @default.
- W2594615728 cites W1974508017 @default.
- W2594615728 cites W1977477087 @default.
- W2594615728 cites W1977830977 @default.
- W2594615728 cites W1979792742 @default.
- W2594615728 cites W1983547841 @default.
- W2594615728 cites W1991493918 @default.
- W2594615728 cites W1996846370 @default.
- W2594615728 cites W2001433916 @default.
- W2594615728 cites W2001501510 @default.
- W2594615728 cites W2004345202 @default.
- W2594615728 cites W2004798862 @default.
- W2594615728 cites W2005220728 @default.
- W2594615728 cites W2008423326 @default.
- W2594615728 cites W2009860588 @default.
- W2594615728 cites W2010108446 @default.
- W2594615728 cites W2013768143 @default.
- W2594615728 cites W2017516806 @default.
- W2594615728 cites W2023271753 @default.
- W2594615728 cites W2024148162 @default.
- W2594615728 cites W2033365705 @default.
- W2594615728 cites W2037665329 @default.
- W2594615728 cites W2037827460 @default.
- W2594615728 cites W2040290476 @default.
- W2594615728 cites W2049392176 @default.
- W2594615728 cites W2052444776 @default.
- W2594615728 cites W2055763192 @default.
- W2594615728 cites W2061491306 @default.
- W2594615728 cites W2062979559 @default.
- W2594615728 cites W2064371928 @default.
- W2594615728 cites W2064612554 @default.
- W2594615728 cites W2071796550 @default.
- W2594615728 cites W2073372769 @default.
- W2594615728 cites W2086836110 @default.
- W2594615728 cites W2093222867 @default.
- W2594615728 cites W2121237359 @default.
- W2594615728 cites W2123504509 @default.
- W2594615728 cites W2129252215 @default.
- W2594615728 cites W2139109799 @default.
- W2594615728 cites W2143981217 @default.
- W2594615728 cites W2151220474 @default.
- W2594615728 cites W2151976649 @default.
- W2594615728 cites W2168371084 @default.
- W2594615728 cites W2320749481 @default.
- W2594615728 cites W2321168360 @default.
- W2594615728 cites W2335866067 @default.
- W2594615728 cites W2337891590 @default.
- W2594615728 cites W2471170444 @default.
- W2594615728 cites W2487509914 @default.
- W2594615728 cites W31347752 @default.
- W2594615728 cites W4229746247 @default.
- W2594615728 cites W4242345828 @default.
- W2594615728 doi "https://doi.org/10.1021/acs.jpca.7b01208" @default.
- W2594615728 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28282141" @default.
- W2594615728 hasPublicationYear "2017" @default.
- W2594615728 type Work @default.
- W2594615728 sameAs 2594615728 @default.
- W2594615728 citedByCount "18" @default.
- W2594615728 countsByYear W25946157282017 @default.
- W2594615728 countsByYear W25946157282018 @default.
- W2594615728 countsByYear W25946157282019 @default.
- W2594615728 countsByYear W25946157282020 @default.
- W2594615728 countsByYear W25946157282021 @default.
- W2594615728 countsByYear W25946157282022 @default.
- W2594615728 countsByYear W25946157282023 @default.
- W2594615728 crossrefType "journal-article" @default.
- W2594615728 hasAuthorship W2594615728A5066686470 @default.
- W2594615728 hasAuthorship W2594615728A5068172106 @default.
- W2594615728 hasAuthorship W2594615728A5091227740 @default.
- W2594615728 hasConcept C130188946 @default.
- W2594615728 hasConcept C147597530 @default.
- W2594615728 hasConcept C152365726 @default.
- W2594615728 hasConcept C159467904 @default.
- W2594615728 hasConcept C171250308 @default.
- W2594615728 hasConcept C174348530 @default.
- W2594615728 hasConcept C178213299 @default.
- W2594615728 hasConcept C178790620 @default.
- W2594615728 hasConcept C185592680 @default.
- W2594615728 hasConcept C192562407 @default.
- W2594615728 hasConcept C2776139660 @default.
- W2594615728 hasConcept C31258907 @default.
- W2594615728 hasConcept C41008148 @default.
- W2594615728 hasConcept C521977710 @default.
- W2594615728 hasConcept C8010536 @default.
- W2594615728 hasConceptScore W2594615728C130188946 @default.
- W2594615728 hasConceptScore W2594615728C147597530 @default.
- W2594615728 hasConceptScore W2594615728C152365726 @default.
- W2594615728 hasConceptScore W2594615728C159467904 @default.
- W2594615728 hasConceptScore W2594615728C171250308 @default.