What question did this study set out to answer?

To examine the vibrational dynamics, electronic charge distribution, and structural geometries of the TFSI- anion relative to its neutral HTFSI counterpart.

April 15, 1998The Journal of Physical Chemistry A

Spectroscopic and Theoretical Study of (CF3SO2)2N- (TFSI-) and (CF3SO2)2NH (HTFSI)

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Authors

IRI. ReyBolloré (France)PJPatrik JohanssonUppsala University JLJ. LindgrenUppsala University

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Implication

Spectroscopic study reveals marked charge delocalization and double-bond character in solvated TFSI anions, highlighting vibrational shifts induced by protonation.

Key Points

To examine the vibrational dynamics, electronic charge distribution, and structural geometries of the TFSI- anion relative to its neutral HTFSI counterpart.
Acquired infrared (IR) and Raman vibrational spectra of TFSI- solvated in water or a polymer matrix alongside neutral HTFSI.
Conducted ab initio self-consistent field Hartree-Fock calculations on isolated TFSI- and HTFSI to determine Mulliken charges, equilibrium geometries, and internal force constants.
Observed extensive delocalization of the negative charge across nitrogen and oxygen atoms in TFSI-, which establishes pronounced double-bond character within the central SNS group.
Found that protonation in HTFSI diminishes SNS double-bond character, driving significant vibrational frequency shifts in the SO2 and SNS stretching modes.
Achieved substantially closer agreement between computed and experimental vibrational spectra for neutral HTFSI than for the solvated TFSI- anion.

Cite This Study

Rey et al. (1998) studied this question.

synapsesocial.com/papers/69dfec66915fa04953615076 https://doi.org/10.1021/jp980375v

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Implication

Spectroscopic study reveals marked charge delocalization and double-bond character in solvated TFSI anions, highlighting vibrational shifts induced by protonation.

Spectroscopic and Theoretical Study of (CF3SO2)2N- (TFSI-) and (CF3SO2)2NH (HTFSI)

Discussion

Member takes

Implication

Key Points

Cite This Study

Spectroscopic and Theoretical Study of (CF3SO2)2N- (TFSI-) and (CF3SO2)2NH (HTFSI)

Discussion

Member takes

Implication

Key Points

Cite This Study

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