Matches in SemOpenAlex for { <https://semopenalex.org/work/W4324031230> ?p ?o ?g. }
- W4324031230 endingPage "122596" @default.
- W4324031230 startingPage "122596" @default.
- W4324031230 abstract "The conformational equilibria of cyclohexyl isothiocyanate and its complex with water were studied by microwave spectroscopy combined with theoretical calculations. For the bare cyclohexyl isothiocyanate, the rotational spectra of the two conformers, namely a-trans and e-trans, were measured and analyzed. Additional mono-substituted isotopologues of two 13C and one 34S of a-trans and e-trans were also measured, which result in an accurate structural determination of the two conformers. For the binary complex with water, the rotational spectra were measured for the monohydrates of both a-trans and e-trans conformers. Water isotopologues were also detected for the monohydrates. All the measured rotational spectra show 14N quadrupole coupling hyperfine structures. Water molecule prefers linking to the isothiocyanate group through a OwH⋯S hydrogen bond and forming two CH⋯Ow hydrogen bonds with the oxygen atom of water acting as a proton acceptor. The non-covalent bonding features of the monohydrates were revealed by natural bond orbital analysis and symmetry-adapted perturbation theory analysis." @default.
- W4324031230 created "2023-03-14" @default.
- W4324031230 creator A5058381320 @default.
- W4324031230 creator A5058565579 @default.
- W4324031230 creator A5064712118 @default.
- W4324031230 creator A5076800378 @default.
- W4324031230 date "2023-07-01" @default.
- W4324031230 modified "2023-09-25" @default.
- W4324031230 title "Conformations and non-covalent interactions of cyclohexyl isothiocyanate and its water complex" @default.
- W4324031230 cites W1971737202 @default.
- W4324031230 cites W1975697051 @default.
- W4324031230 cites W1983652192 @default.
- W4324031230 cites W1988091937 @default.
- W4324031230 cites W2007698700 @default.
- W4324031230 cites W2019138092 @default.
- W4324031230 cites W2019987565 @default.
- W4324031230 cites W2026478760 @default.
- W4324031230 cites W2028117546 @default.
- W4324031230 cites W2031392914 @default.
- W4324031230 cites W2038767330 @default.
- W4324031230 cites W2049692419 @default.
- W4324031230 cites W2050890227 @default.
- W4324031230 cites W2051752571 @default.
- W4324031230 cites W2058210956 @default.
- W4324031230 cites W2063944482 @default.
- W4324031230 cites W2069723789 @default.
- W4324031230 cites W2071162615 @default.
- W4324031230 cites W2089773530 @default.
- W4324031230 cites W2091457414 @default.
- W4324031230 cites W2093061898 @default.
- W4324031230 cites W2095100262 @default.
- W4324031230 cites W2096747776 @default.
- W4324031230 cites W2104919283 @default.
- W4324031230 cites W2129955178 @default.
- W4324031230 cites W2139476788 @default.
- W4324031230 cites W2143981217 @default.
- W4324031230 cites W2157929199 @default.
- W4324031230 cites W2325298399 @default.
- W4324031230 cites W2333728165 @default.
- W4324031230 cites W2767183614 @default.
- W4324031230 cites W2770562062 @default.
- W4324031230 cites W2793085429 @default.
- W4324031230 cites W2891453143 @default.
- W4324031230 cites W2900311120 @default.
- W4324031230 cites W2919691269 @default.
- W4324031230 cites W2990588216 @default.
- W4324031230 cites W3003777143 @default.
- W4324031230 cites W3014195038 @default.
- W4324031230 cites W3017081539 @default.
- W4324031230 cites W3024385728 @default.
- W4324031230 cites W3122972794 @default.
- W4324031230 cites W3155181702 @default.
- W4324031230 cites W3196070528 @default.
- W4324031230 cites W4317034516 @default.
- W4324031230 doi "https://doi.org/10.1016/j.saa.2023.122596" @default.
- W4324031230 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36931061" @default.
- W4324031230 hasPublicationYear "2023" @default.
- W4324031230 type Work @default.
- W4324031230 citedByCount "0" @default.
- W4324031230 crossrefType "journal-article" @default.
- W4324031230 hasAuthorship W4324031230A5058381320 @default.
- W4324031230 hasAuthorship W4324031230A5058565579 @default.
- W4324031230 hasAuthorship W4324031230A5064712118 @default.
- W4324031230 hasAuthorship W4324031230A5076800378 @default.
- W4324031230 hasConcept C112887158 @default.
- W4324031230 hasConcept C121332964 @default.
- W4324031230 hasConcept C131538251 @default.
- W4324031230 hasConcept C13934619 @default.
- W4324031230 hasConcept C147597530 @default.
- W4324031230 hasConcept C178790620 @default.
- W4324031230 hasConcept C180577832 @default.
- W4324031230 hasConcept C184779094 @default.
- W4324031230 hasConcept C185592680 @default.
- W4324031230 hasConcept C18705241 @default.
- W4324031230 hasConcept C2776572452 @default.
- W4324031230 hasConcept C32909587 @default.
- W4324031230 hasConcept C75473681 @default.
- W4324031230 hasConcept C8010536 @default.
- W4324031230 hasConceptScore W4324031230C112887158 @default.
- W4324031230 hasConceptScore W4324031230C121332964 @default.
- W4324031230 hasConceptScore W4324031230C131538251 @default.
- W4324031230 hasConceptScore W4324031230C13934619 @default.
- W4324031230 hasConceptScore W4324031230C147597530 @default.
- W4324031230 hasConceptScore W4324031230C178790620 @default.
- W4324031230 hasConceptScore W4324031230C180577832 @default.
- W4324031230 hasConceptScore W4324031230C184779094 @default.
- W4324031230 hasConceptScore W4324031230C185592680 @default.
- W4324031230 hasConceptScore W4324031230C18705241 @default.
- W4324031230 hasConceptScore W4324031230C2776572452 @default.
- W4324031230 hasConceptScore W4324031230C32909587 @default.
- W4324031230 hasConceptScore W4324031230C75473681 @default.
- W4324031230 hasConceptScore W4324031230C8010536 @default.
- W4324031230 hasFunder F4320321001 @default.
- W4324031230 hasLocation W43240312301 @default.
- W4324031230 hasLocation W43240312302 @default.
- W4324031230 hasOpenAccess W4324031230 @default.
- W4324031230 hasPrimaryLocation W43240312301 @default.
- W4324031230 hasRelatedWork W2023275013 @default.