Matches in SemOpenAlex for { <https://semopenalex.org/work/W2892267720> ?p ?o ?g. }
- W2892267720 endingPage "8242" @default.
- W2892267720 startingPage "8229" @default.
- W2892267720 abstract "The conformational analysis of long chain phosphates poses a serious challenge due to the presence of rotationally flexible multiple alkyl groups. Tri-sec-butyl phosphate (TsBP) is an interesting example, in which branching can be expected to influence the conformational landscape. To solve the conformational problem of TsBP systematically, the conformations of model dimethyl-sec-butyl phosphate (DMsBP), a molecule possessing a single secondary butyl strand, were analyzed. On the basis of the analysis of the energy profile of DMsBP, a few conformational bunches were eliminated. The presence of branched methyl group appears to completely influence the conformational space of TsBP and as a result, the number of conformations is drastically reduced in comparison to its structural isomer, tri-n-butyl phosphate (TBP). B3LYP level of theory in association with 6-311++G(d,p) basis set was used for computing all the conformer geometries. Experimentally, the conformations of TsBP were studied using infrared spectroscopy by trapping the molecule in N2 and Ar matrixes at low temperatures, which were correlated well with the computational results." @default.
- W2892267720 created "2018-09-27" @default.
- W2892267720 creator A5014080059 @default.
- W2892267720 creator A5023228254 @default.
- W2892267720 creator A5028199525 @default.
- W2892267720 creator A5067366929 @default.
- W2892267720 creator A5068526397 @default.
- W2892267720 creator A5072468079 @default.
- W2892267720 date "2018-09-19" @default.
- W2892267720 modified "2023-09-26" @default.
- W2892267720 title "Influence of Branching on the Conformational Space: Case Study of Tri-<i>sec</i>-butyl Phosphate Using Matrix Isolation Infrared Spectroscopy and <i>DFT</i> Computations" @default.
- W2892267720 cites W1964791603 @default.
- W2892267720 cites W1966238801 @default.
- W2892267720 cites W1969360947 @default.
- W2892267720 cites W1971434835 @default.
- W2892267720 cites W1972803828 @default.
- W2892267720 cites W1991145344 @default.
- W2892267720 cites W2001975379 @default.
- W2892267720 cites W2014636641 @default.
- W2892267720 cites W2017571852 @default.
- W2892267720 cites W2025042866 @default.
- W2892267720 cites W2030149404 @default.
- W2892267720 cites W2032473740 @default.
- W2892267720 cites W2052187784 @default.
- W2892267720 cites W2053170029 @default.
- W2892267720 cites W2055766829 @default.
- W2892267720 cites W2063023319 @default.
- W2892267720 cites W2071711096 @default.
- W2892267720 cites W2072266985 @default.
- W2892267720 cites W2081783081 @default.
- W2892267720 cites W2085404776 @default.
- W2892267720 cites W2088472164 @default.
- W2892267720 cites W2091711151 @default.
- W2892267720 cites W2094514835 @default.
- W2892267720 cites W2099706127 @default.
- W2892267720 cites W2113605521 @default.
- W2892267720 cites W2117654818 @default.
- W2892267720 cites W2128191897 @default.
- W2892267720 cites W2136170334 @default.
- W2892267720 cites W2146348558 @default.
- W2892267720 cites W2164146469 @default.
- W2892267720 cites W2315594747 @default.
- W2892267720 cites W2320283658 @default.
- W2892267720 cites W2323097861 @default.
- W2892267720 cites W2429918868 @default.
- W2892267720 cites W2465057988 @default.
- W2892267720 cites W2523324448 @default.
- W2892267720 cites W2530537363 @default.
- W2892267720 cites W2591251297 @default.
- W2892267720 cites W2739211744 @default.
- W2892267720 cites W2766887593 @default.
- W2892267720 cites W2795623434 @default.
- W2892267720 cites W2884783645 @default.
- W2892267720 cites W2884846451 @default.
- W2892267720 doi "https://doi.org/10.1021/acs.jpca.8b08157" @default.
- W2892267720 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30231615" @default.
- W2892267720 hasPublicationYear "2018" @default.
- W2892267720 type Work @default.
- W2892267720 sameAs 2892267720 @default.
- W2892267720 citedByCount "5" @default.
- W2892267720 countsByYear W28922677202020 @default.
- W2892267720 countsByYear W28922677202021 @default.
- W2892267720 countsByYear W28922677202022 @default.
- W2892267720 crossrefType "journal-article" @default.
- W2892267720 hasAuthorship W2892267720A5014080059 @default.
- W2892267720 hasAuthorship W2892267720A5023228254 @default.
- W2892267720 hasAuthorship W2892267720A5028199525 @default.
- W2892267720 hasAuthorship W2892267720A5067366929 @default.
- W2892267720 hasAuthorship W2892267720A5068526397 @default.
- W2892267720 hasAuthorship W2892267720A5072468079 @default.
- W2892267720 hasConcept C120665830 @default.
- W2892267720 hasConcept C121332964 @default.
- W2892267720 hasConcept C147597530 @default.
- W2892267720 hasConcept C153642686 @default.
- W2892267720 hasConcept C158355884 @default.
- W2892267720 hasConcept C178790620 @default.
- W2892267720 hasConcept C185592680 @default.
- W2892267720 hasConcept C18705241 @default.
- W2892267720 hasConcept C206175624 @default.
- W2892267720 hasConcept C2777132085 @default.
- W2892267720 hasConcept C2777896788 @default.
- W2892267720 hasConcept C2780263894 @default.
- W2892267720 hasConcept C32891209 @default.
- W2892267720 hasConcept C32909587 @default.
- W2892267720 hasConcept C62520636 @default.
- W2892267720 hasConcept C65956243 @default.
- W2892267720 hasConcept C8010536 @default.
- W2892267720 hasConceptScore W2892267720C120665830 @default.
- W2892267720 hasConceptScore W2892267720C121332964 @default.
- W2892267720 hasConceptScore W2892267720C147597530 @default.
- W2892267720 hasConceptScore W2892267720C153642686 @default.
- W2892267720 hasConceptScore W2892267720C158355884 @default.
- W2892267720 hasConceptScore W2892267720C178790620 @default.
- W2892267720 hasConceptScore W2892267720C185592680 @default.
- W2892267720 hasConceptScore W2892267720C18705241 @default.
- W2892267720 hasConceptScore W2892267720C206175624 @default.
- W2892267720 hasConceptScore W2892267720C2777132085 @default.
- W2892267720 hasConceptScore W2892267720C2777896788 @default.