Matches in SemOpenAlex for { <https://semopenalex.org/work/W3043642736> ?p ?o ?g. }
- W3043642736 endingPage "6520" @default.
- W3043642736 startingPage "6511" @default.
- W3043642736 abstract "The microsolvated complexes of two equatorial conformers of perillaldehyde were experimentally investigated in a supersonic molecular jet coupled to a cavity-based Fourier transform microwave spectrometer, in the 2.3–8 GHz frequency range. The structures of hydrates C10H14O·(H2O)n (n = 1,2,3) were first optimized at the MP2/6-311++G(d,p) and B3LYP-D3BJ/def2-TZVP levels of theory. The spectral signatures of four monohydrates and of two dihydrates could then be obtained. Additional rotational constants from the analysis of the spectra of their 18O isotopologues allowed the calculation of the substitution coordinates of the water oxygen atoms of each hydrate. They were found to be in good agreement with those of the optimized structures. SAPT2 calculations and noncovalent interaction analysis highlight the role of dispersion and quasi-hydrogen bonds in the stabilization of the structures." @default.
- W3043642736 created "2020-07-23" @default.
- W3043642736 creator A5015626377 @default.
- W3043642736 creator A5017731231 @default.
- W3043642736 creator A5040807940 @default.
- W3043642736 date "2020-07-17" @default.
- W3043642736 modified "2023-09-30" @default.
- W3043642736 title "Gas-Phase Hydration of Perillaldehyde Investigated by Microwave Spectroscopy Assisted by Computational Chemistry" @default.
- W3043642736 cites W1545289848 @default.
- W3043642736 cites W1981322806 @default.
- W3043642736 cites W1988091937 @default.
- W3043642736 cites W1989419141 @default.
- W3043642736 cites W2000144017 @default.
- W3043642736 cites W2002682361 @default.
- W3043642736 cites W2007806273 @default.
- W3043642736 cites W2014291587 @default.
- W3043642736 cites W2023037439 @default.
- W3043642736 cites W2024730741 @default.
- W3043642736 cites W2028117546 @default.
- W3043642736 cites W2029667189 @default.
- W3043642736 cites W2034465848 @default.
- W3043642736 cites W2035713434 @default.
- W3043642736 cites W2037670564 @default.
- W3043642736 cites W2040193203 @default.
- W3043642736 cites W2040652944 @default.
- W3043642736 cites W2049692419 @default.
- W3043642736 cites W2050890227 @default.
- W3043642736 cites W2051386458 @default.
- W3043642736 cites W2052502262 @default.
- W3043642736 cites W2059514279 @default.
- W3043642736 cites W2062527626 @default.
- W3043642736 cites W2069012853 @default.
- W3043642736 cites W2069723789 @default.
- W3043642736 cites W2070089774 @default.
- W3043642736 cites W2070345029 @default.
- W3043642736 cites W2076335579 @default.
- W3043642736 cites W2080595376 @default.
- W3043642736 cites W2080709819 @default.
- W3043642736 cites W2081680851 @default.
- W3043642736 cites W2086957099 @default.
- W3043642736 cites W2087993418 @default.
- W3043642736 cites W2089773530 @default.
- W3043642736 cites W2092157292 @default.
- W3043642736 cites W2104919283 @default.
- W3043642736 cites W2117830870 @default.
- W3043642736 cites W2132525235 @default.
- W3043642736 cites W2140886907 @default.
- W3043642736 cites W2141068041 @default.
- W3043642736 cites W2142685211 @default.
- W3043642736 cites W2143981217 @default.
- W3043642736 cites W2148284063 @default.
- W3043642736 cites W2148941593 @default.
- W3043642736 cites W2158598318 @default.
- W3043642736 cites W2162475503 @default.
- W3043642736 cites W2167872912 @default.
- W3043642736 cites W2307871691 @default.
- W3043642736 cites W2316197416 @default.
- W3043642736 cites W2469465196 @default.
- W3043642736 cites W2520285421 @default.
- W3043642736 cites W2542483860 @default.
- W3043642736 cites W2605087163 @default.
- W3043642736 cites W2605910872 @default.
- W3043642736 cites W2608668765 @default.
- W3043642736 cites W2613386458 @default.
- W3043642736 cites W2757354906 @default.
- W3043642736 cites W2794577022 @default.
- W3043642736 cites W2940823501 @default.
- W3043642736 cites W2949052357 @default.
- W3043642736 cites W2980403110 @default.
- W3043642736 cites W2986785841 @default.
- W3043642736 cites W3005639493 @default.
- W3043642736 doi "https://doi.org/10.1021/acs.jpca.0c04097" @default.
- W3043642736 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32678616" @default.
- W3043642736 hasPublicationYear "2020" @default.
- W3043642736 type Work @default.
- W3043642736 sameAs 3043642736 @default.
- W3043642736 citedByCount "5" @default.
- W3043642736 countsByYear W30436427362021 @default.
- W3043642736 countsByYear W30436427362022 @default.
- W3043642736 crossrefType "journal-article" @default.
- W3043642736 hasAuthorship W3043642736A5015626377 @default.
- W3043642736 hasAuthorship W3043642736A5017731231 @default.
- W3043642736 hasAuthorship W3043642736A5040807940 @default.
- W3043642736 hasConcept C112887158 @default.
- W3043642736 hasConcept C113196181 @default.
- W3043642736 hasConcept C121332964 @default.
- W3043642736 hasConcept C13934619 @default.
- W3043642736 hasConcept C147597530 @default.
- W3043642736 hasConcept C147789679 @default.
- W3043642736 hasConcept C178790620 @default.
- W3043642736 hasConcept C185592680 @default.
- W3043642736 hasConcept C18705241 @default.
- W3043642736 hasConcept C31100168 @default.
- W3043642736 hasConcept C32909587 @default.
- W3043642736 hasConcept C44838205 @default.
- W3043642736 hasConcept C62520636 @default.
- W3043642736 hasConceptScore W3043642736C112887158 @default.
- W3043642736 hasConceptScore W3043642736C113196181 @default.