FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1966499517> ?p ?o ?g. }

• W1966499517 endingPage "15633" @default.
• W1966499517 startingPage "15633" @default.
• W1966499517 abstract "The 4-fluorotoluene-ammonia van der Waals complex has been studied using IR-UV depletion and hole-burning spectroscopies with assignments supported by ab initio and DFT calculations of ground state binding energies and intramolecular vibrational frequencies. The experimental IR-UV depletion and hole-burning spectra presented here provide unequivocal empirical evidence that the 4FT-NH(3) complex exists in two almost equally stable conformational forms. Both isomers contribute intensity to the experimental R2PI spectrum with one responsible for bands appearing to the red of the 4FT band origin position, and the other for those appearing immediately to the blue. On the basis of comparison of computed NH stretching frequencies with those obtained from the IR-UV spectra, the red-shifted bands are assigned to a π-proton-acceptor complex featuring an NH···π-hydrogen bond, and the blue-shifted bands are assigned to an in-plane σ-complex in which the ammonia binds in the plane of the ring forming a double-hydrogen-bonded six-membered ring with the fluorine atom. Ground state interaction energies computed at the M06-2X/cc-pVTZ level were found to compare favourably with those obtained at the CCSD(T) CBS level, although the former resulted in overbinding of the π-complex compared with the in-plane conformer, a characteristic shared with MP2 level calculations. The observation of a π-complex in addition to a σ-complex is consistent with the conclusion that the electron-donating power of the methyl group is sufficiently large to counter-balance the electron-withdrawing power of the fluorine atom." @default.
• W1966499517 created "2016-06-24" @default.
• W1966499517 creator A5013319185 @default.
• W1966499517 creator A5015880843 @default.
• W1966499517 creator A5071754498 @default.
• W1966499517 creator A5086418273 @default.
• W1966499517 date "2011-01-01" @default.
• W1966499517 modified "2023-10-06" @default.
• W1966499517 title "Isomer selective IR-UV depletion spectroscopy of 4-fluorotoluene-NH3: evidence for π-proton-acceptor and linear hydrogen-bonded complexes" @default.
• W1966499517 cites W1965530799 @default.
• W1966499517 cites W1973947812 @default.
• W1966499517 cites W1975155744 @default.
• W1966499517 cites W1975726877 @default.
• W1966499517 cites W1975752397 @default.
• W1966499517 cites W1976168081 @default.
• W1966499517 cites W1978849007 @default.
• W1966499517 cites W1988752229 @default.
• W1966499517 cites W1996767897 @default.
• W1966499517 cites W2001404485 @default.
• W1966499517 cites W2001845444 @default.
• W1966499517 cites W2007068681 @default.
• W1966499517 cites W2012915414 @default.
• W1966499517 cites W2028022118 @default.
• W1966499517 cites W2035942888 @default.
• W1966499517 cites W2036095283 @default.
• W1966499517 cites W2036248673 @default.
• W1966499517 cites W2048631643 @default.
• W1966499517 cites W2058210956 @default.
• W1966499517 cites W2061147520 @default.
• W1966499517 cites W2085336624 @default.
• W1966499517 cites W2093247810 @default.
• W1966499517 cites W2095948981 @default.
• W1966499517 cites W2116389314 @default.
• W1966499517 cites W2145996193 @default.
• W1966499517 cites W2155672150 @default.
• W1966499517 cites W233960637 @default.
• W1966499517 cites W4236346808 @default.
• W1966499517 doi "https://doi.org/10.1039/c1cp21545k" @default.
• W1966499517 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21804978" @default.
• W1966499517 hasPublicationYear "2011" @default.
• W1966499517 type Work @default.
• W1966499517 sameAs 1966499517 @default.
• W1966499517 citedByCount "8" @default.
• W1966499517 countsByYear W19664995172012 @default.
• W1966499517 countsByYear W19664995172013 @default.
• W1966499517 countsByYear W19664995172014 @default.
• W1966499517 countsByYear W19664995172015 @default.
• W1966499517 countsByYear W19664995172021 @default.
• W1966499517 countsByYear W19664995172022 @default.
• W1966499517 countsByYear W19664995172023 @default.
• W1966499517 crossrefType "journal-article" @default.
• W1966499517 hasAuthorship W1966499517A5013319185 @default.
• W1966499517 hasAuthorship W1966499517A5015880843 @default.
• W1966499517 hasAuthorship W1966499517A5071754498 @default.
• W1966499517 hasAuthorship W1966499517A5086418273 @default.
• W1966499517 hasConcept C112887158 @default.
• W1966499517 hasConcept C121332964 @default.
• W1966499517 hasConcept C126061179 @default.
• W1966499517 hasConcept C153642686 @default.
• W1966499517 hasConcept C178790620 @default.
• W1966499517 hasConcept C183971685 @default.
• W1966499517 hasConcept C185592680 @default.
• W1966499517 hasConcept C18705241 @default.
• W1966499517 hasConcept C26873012 @default.
• W1966499517 hasConcept C2776640939 @default.
• W1966499517 hasConcept C2779892579 @default.
• W1966499517 hasConcept C2780378348 @default.
• W1966499517 hasConcept C2781311116 @default.
• W1966499517 hasConcept C2781442258 @default.
• W1966499517 hasConcept C32909587 @default.
• W1966499517 hasConcept C506198293 @default.
• W1966499517 hasConcept C54516573 @default.
• W1966499517 hasConcept C62520636 @default.
• W1966499517 hasConcept C71240020 @default.
• W1966499517 hasConcept C75079739 @default.
• W1966499517 hasConcept C75473681 @default.
• W1966499517 hasConcept C8010536 @default.
• W1966499517 hasConceptScore W1966499517C112887158 @default.
• W1966499517 hasConceptScore W1966499517C121332964 @default.
• W1966499517 hasConceptScore W1966499517C126061179 @default.
• W1966499517 hasConceptScore W1966499517C153642686 @default.
• W1966499517 hasConceptScore W1966499517C178790620 @default.
• W1966499517 hasConceptScore W1966499517C183971685 @default.
• W1966499517 hasConceptScore W1966499517C185592680 @default.
• W1966499517 hasConceptScore W1966499517C18705241 @default.
• W1966499517 hasConceptScore W1966499517C26873012 @default.
• W1966499517 hasConceptScore W1966499517C2776640939 @default.
• W1966499517 hasConceptScore W1966499517C2779892579 @default.
• W1966499517 hasConceptScore W1966499517C2780378348 @default.
• W1966499517 hasConceptScore W1966499517C2781311116 @default.
• W1966499517 hasConceptScore W1966499517C2781442258 @default.
• W1966499517 hasConceptScore W1966499517C32909587 @default.
• W1966499517 hasConceptScore W1966499517C506198293 @default.
• W1966499517 hasConceptScore W1966499517C54516573 @default.
• W1966499517 hasConceptScore W1966499517C62520636 @default.
• W1966499517 hasConceptScore W1966499517C71240020 @default.
• W1966499517 hasConceptScore W1966499517C75079739 @default.
• W1966499517 hasConceptScore W1966499517C75473681 @default.

• next