FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2059217709> ?p ?o ?g. }

• W2059217709 endingPage "4618" @default.
• W2059217709 startingPage "4610" @default.
• W2059217709 abstract "The gas-phase FT-IR spectrum of the formic acid−trifluoroacetic acid (FA−Tfa) hydrogen-bonded complex, or bimolecule, was obtained by numerical analysis of the FT-IR spectrum of a mixture of FA and Tfa vapors. Nineteen out of 24 vibrational modes predicted by ab initio frequency calculations to occur in the mid-IR range (400−4000 cm-1) were observed as well-defined absorbance peaks, with the other five occurring as complex or overlapped regions. Several hydrogen-bond-influenced vibrations of each monomer were identified, including CO stretching and COH in-plane and OH out-of-plane bending. These occurred at 1701, 1403, and 871 cm-1, respectively, for FA, and at 1774, 1325, and 942 cm-1, respectively, for Tfa. The hydrogen bond donated by Tfa in the bimolecule appears to be stronger than that in the Tfa dimer, while the FA-donated hydrogen bond is weaker than that in the FA dimer. Geometry optimization and vibrational frequency calculations were carried out at 21 levels of theory up to B3LYP/aug-cc-PVDZ. All levels of theory predicted an unsymmetrical complex, with hydrogen bond distances of 1.608 Å and 1.706 Å donated by Tfa and FA, respectively, and the corresponding O···O distances of 2.620 Å and 2.704 Å (B3LYP/aug-cc-PVDZ). These values differ from the symmetrical, or nearly symmetrical, structure derived from microwave spectra (Costain and Srivastava, J. Chem. Phys. 1964, 41, 1620−1627; Martinache et al. Chem. Phys. 1990, 148, 129−140). In agreement with previous experimental findings, the bimolecule was predicted to be more stable than either homodimer, with a calculated ΔHcomplexation of −14.2 kcal/mol (B3LYP/aug-cc-PVDZ). Mulliken population analysis predicted a polar complex with a transfer of 0.02−0.03 protons from Tfa to FA and a predicted dipole moment of 2.3−2.4 D, depending on the level of theory. The combined spectroscopic and computational evidence indicates that in this complex the Tfa-donated hydrogen bond is strengthened more than the FA-donated hydrogen bond is weakened." @default.
• W2059217709 created "2016-06-24" @default.
• W2059217709 creator A5012271600 @default.
• W2059217709 date "2004-05-01" @default.
• W2059217709 modified "2023-10-17" @default.
• W2059217709 title "The Formic Acid−Trifluoroacetic Acid Bimolecule. Gas-Phase Infrared Spectrum and Computational Studies" @default.
• W2059217709 cites W1597363061 @default.
• W2059217709 cites W1973385683 @default.
• W2059217709 cites W1986429452 @default.
• W2059217709 cites W1991244342 @default.
• W2059217709 cites W1992906396 @default.
• W2059217709 cites W1994047985 @default.
• W2059217709 cites W1995921309 @default.
• W2059217709 cites W2001879123 @default.
• W2059217709 cites W2006511773 @default.
• W2059217709 cites W2008379660 @default.
• W2059217709 cites W2013064897 @default.
• W2059217709 cites W2013186499 @default.
• W2059217709 cites W2015180306 @default.
• W2059217709 cites W2019447854 @default.
• W2059217709 cites W2034177409 @default.
• W2059217709 cites W2034815605 @default.
• W2059217709 cites W2046933942 @default.
• W2059217709 cites W2062072952 @default.
• W2059217709 cites W2064542015 @default.
• W2059217709 cites W2064933850 @default.
• W2059217709 cites W2066286961 @default.
• W2059217709 cites W2071080755 @default.
• W2059217709 cites W2072348273 @default.
• W2059217709 cites W2089822691 @default.
• W2059217709 cites W2094358157 @default.
• W2059217709 cites W2318274033 @default.
• W2059217709 cites W2324409911 @default.
• W2059217709 cites W2333815014 @default.
• W2059217709 doi "https://doi.org/10.1021/jp049883x" @default.
• W2059217709 hasPublicationYear "2004" @default.
• W2059217709 type Work @default.
• W2059217709 sameAs 2059217709 @default.
• W2059217709 citedByCount "15" @default.
• W2059217709 countsByYear W20592177092013 @default.
• W2059217709 countsByYear W20592177092014 @default.
• W2059217709 countsByYear W20592177092016 @default.
• W2059217709 countsByYear W20592177092017 @default.
• W2059217709 countsByYear W20592177092018 @default.
• W2059217709 countsByYear W20592177092019 @default.
• W2059217709 countsByYear W20592177092022 @default.
• W2059217709 countsByYear W20592177092023 @default.
• W2059217709 crossrefType "journal-article" @default.
• W2059217709 hasAuthorship W2059217709A5012271600 @default.
• W2059217709 hasConcept C112887158 @default.
• W2059217709 hasConcept C113196181 @default.
• W2059217709 hasConcept C120665830 @default.
• W2059217709 hasConcept C121332964 @default.
• W2059217709 hasConcept C147597530 @default.
• W2059217709 hasConcept C147789679 @default.
• W2059217709 hasConcept C153642686 @default.
• W2059217709 hasConcept C158355884 @default.
• W2059217709 hasConcept C178790620 @default.
• W2059217709 hasConcept C183971685 @default.
• W2059217709 hasConcept C185592680 @default.
• W2059217709 hasConcept C2777379063 @default.
• W2059217709 hasConcept C2779546866 @default.
• W2059217709 hasConcept C2780112151 @default.
• W2059217709 hasConcept C2781442258 @default.
• W2059217709 hasConcept C32909587 @default.
• W2059217709 hasConcept C512968161 @default.
• W2059217709 hasConceptScore W2059217709C112887158 @default.
• W2059217709 hasConceptScore W2059217709C113196181 @default.
• W2059217709 hasConceptScore W2059217709C120665830 @default.
• W2059217709 hasConceptScore W2059217709C121332964 @default.
• W2059217709 hasConceptScore W2059217709C147597530 @default.
• W2059217709 hasConceptScore W2059217709C147789679 @default.
• W2059217709 hasConceptScore W2059217709C153642686 @default.
• W2059217709 hasConceptScore W2059217709C158355884 @default.
• W2059217709 hasConceptScore W2059217709C178790620 @default.
• W2059217709 hasConceptScore W2059217709C183971685 @default.
• W2059217709 hasConceptScore W2059217709C185592680 @default.
• W2059217709 hasConceptScore W2059217709C2777379063 @default.
• W2059217709 hasConceptScore W2059217709C2779546866 @default.
• W2059217709 hasConceptScore W2059217709C2780112151 @default.
• W2059217709 hasConceptScore W2059217709C2781442258 @default.
• W2059217709 hasConceptScore W2059217709C32909587 @default.
• W2059217709 hasConceptScore W2059217709C512968161 @default.
• W2059217709 hasIssue "21" @default.
• W2059217709 hasLocation W20592177091 @default.
• W2059217709 hasOpenAccess W2059217709 @default.
• W2059217709 hasPrimaryLocation W20592177091 @default.
• W2059217709 hasRelatedWork W1968578896 @default.
• W2059217709 hasRelatedWork W1995432846 @default.
• W2059217709 hasRelatedWork W2025274054 @default.
• W2059217709 hasRelatedWork W2063391978 @default.
• W2059217709 hasRelatedWork W2071676860 @default.
• W2059217709 hasRelatedWork W2084550637 @default.
• W2059217709 hasRelatedWork W240981405 @default.
• W2059217709 hasRelatedWork W2896695310 @default.
• W2059217709 hasRelatedWork W4287877216 @default.
• W2059217709 hasRelatedWork W800251536 @default.
• W2059217709 hasVolume "108" @default.

• next