The Raman and low frequency infrared spectra of C6F5Cl, C6F6Br and C6F5I

Hyams, I.J.; Lippincott, Ellis R.; Bailey, R. T.

doi:10.1016/0371-1951(66)80100-5

Cited by 37 publications

(16 citation statements)

References 7 publications

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“…Since vibrational features are important for individual PES bands, we use units of cm −1 for expanded spectra. Infrared (IR) and Raman frequencies from early liquid film results, [26][27][28] and previous gas phase IR data 29,30 have been reported. Not all these data [26][27][28][29][30] are in close agreement, and we have chosen the largest set available.…”

Section: A Overall Aspectsmentioning

confidence: 90%

“…Infrared (IR) and Raman frequencies from early liquid film results, [26][27][28] and previous gas phase IR data 29,30 have been reported. Not all these data [26][27][28][29][30] are in close agreement, and we have chosen the largest set available. 28 The correlation between our calculated X 1 A 1 state fundamental frequency results and these IR experiments 28 is close for most vibrations.…”

Section: A Overall Aspectsmentioning

confidence: 90%

“…Not all these data [26][27][28][29][30] are in close agreement, and we have chosen the largest set available. 28 The correlation between our calculated X 1 A 1 state fundamental frequency results and these IR experiments 28 is close for most vibrations. This gives confidence in the calculated ionic state values, since the PES spectrum does not yield experimental values.…”

Section: A Overall Aspectsmentioning

confidence: 99%

“…The harmonic frequencies for each state are shown in Table II. 28 with calculated harmonic (H) and anharmonic (AH) frequencies for the ground and ionic states of C 6 F 5 I. The vibrational modes for all states are numbered according to the Mulliken convention.…”

Section: B the Ionic State Equilibrium Structures Of C 6 F 5 Imentioning

confidence: 99%

“…Expt. 28 1633 1671 1701 1620 1482 1708 1780 22 1517 1521 1553 1438 1403 1580 1590 23 1263 1238 1268 1372 1242 1278 1317 24 1149 1136 1155 1191 1026 1183 1204 25 977 971 987 1010 762 996 1010 26 714 738 747 758 740 754 753 27 438 440 444 390 320 437 454 28 311 308 310 313 284 302 310 29 215 272 274 270 128 270 268 30 129 128 130 138 862i 87 119 C. The electronic structure of C 6 F 5 I C 6 F 5 I has 67 doubly occupied MOs (DOMOs). We assume C 2v symmetry for all the present electronic states.…”

Section: State Modementioning

confidence: 99%

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A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene

Palmer

Coreno

Simone

et al. 2017

The Journal of Chemical Physics

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A new synchrotron radiation photoelectron spectral (PES) study of iodopentafluorobenzene, together with a theoretical analysis of the spectrum, where Franck-Condon factors are discussed, gives detailed insight into the ionization processes, and this exposes the need for a reinvestigation of the vacuum ultraviolet spectral (VUV) assignments. We have calculated adiabatic ionization energies (AIEs) for several ionic states, using the equation-of-motion coupled cluster method for ionic states combined with multi-configuration self-consistent field calculation study. The AIE sequence is: XB < AA < BB < C2B < DA < E3B. This symmetry sequence has a major impact on previous VUV spectral assignments, which now appear to be to optically forbidden states. Changes in the equilibrium structures for these ionic states are relatively small, but a significant decrease and increase in the C-I bond length relative to the XA structure occurs for the XB and CB states, respectively. The PES shows major vibrational overlaps between pairs of ionic states, X with A, and A with B. The result of these overlaps is the loss of vibrational structure and considerable broadening of the higher energy PES state. Although the baseline is nearly re-established between the A and B states, where the two bands are nearly separate, the B state is also broadened by the A state. Only the C ionic state, which shows the most highly developed vibrational structure, can be regarded as free from vibrational coupling to a neighbor state. The Franck-Condon analysis of the PES bands X, A, B, and C is described in detail; the apparent simplicity of some of these bands is illusory, since almost all the observed peaks arise from super-position of several calculated vibrational states. The experimental AIE of the A state, which is submerged under the X state envelope, has been determined by the subtraction of the calculated X state envelope from the observed PES spectrum. The overlap of these PES bands and the apparent closeness of the potential energy curves describing them have been investigated, using the state-averaged, complete active space self-consistent field method. We have identified two structures, one where the potential energy curves for the X and A states cross and another for the A and B states. At these two conical intersections (ConInts), there is zero-energy difference within each pair of states. Although similar in energy, the ConInt for the crossing of the X with A states, and that for the A with B states, shows that the open-shell occupancies correspond to the 4 lowest AIE states, and all four states that are quite different from each other.

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Section: A Overall Aspectsmentioning

confidence: 90%

Section: A Overall Aspectsmentioning

confidence: 90%

Section: A Overall Aspectsmentioning

confidence: 99%

Section: B the Ionic State Equilibrium Structures Of C 6 F 5 Imentioning

confidence: 99%

Section: State Modementioning

confidence: 99%

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A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene

Palmer

Coreno

Simone

et al. 2017

The Journal of Chemical Physics

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Depth‐Dependent Post‐Treatment for Reducing Voltage Loss in Printable Mesoscopic Perovskite Solar Cells

et al. 2023

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The printable mesoscopic perovskite solar cells consisting of a double layer of metal oxides covered by a porous carbon film have attracted attention due to their industrialization advantages. However, the tens‐of‐micrometer thickness of the triple scaffold leads to a challenge for perovskite to crystallize and for the charge carriers to separate and travel to the electrode, which limits the open circuit voltage (VOC) of such devices. In this work, a depth‐dependent post‐treatment strategy is demonstrated to synergistically passivate defects and tune interfacial energy band alignment. Two thiophene derivatives, namely 3‐chlorothiophene (3‐CT) and 3‐thiophene ethylenediamine (3‐TEA), are selected for the post‐treatment. Energy‐dispersive X‐ray spectroscopy proves that 3‐CT is uniformly distributed throughout the triple scaffold and effectively passivates the defects of the bulky perovskite, while 3‐TEA reacts rapidly with the loose perovskite in the carbon layer to form 2D perovskite, forming a type II energy band alignment at the perovskite/carbon interface. As a result, the defect‐assisted recombination is suppressed and the interfacial energy band is regulated, increasing the VOC to 1012 mV. The PCE of the devices is enhanced from 16.26% to 18.49%. This depth‐dependent post‐treatment strategy takes advantage of the unique structure and provides a new insight for reducing the voltage loss.

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Darstellung, IR‐ und ¹⁹F‐KMR‐Spektren von Pentafluorphenylmercapto‐Metallkomplexen

et al. 1967

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Durch Umsetzung von Alkalipentafluorthiophenolat mit den entsprechenden Metallsalzen werden die Pentafluorphenylmercaptometallate [Me(SC6F5)4]2‐ (Me = CoII, PdII, PtII, ZnII, CdII, HgII) und [Me(SC6F5)2]− (Me = CuI, AgI, AuI) in Form ihrer Tetraäthylammonium‐oder Kaliumsalze erhalten. μ‐Pentafluorphenylmercapto‐Brücken treten in den Verbindungen [Ni(SC6F5)2]n, [Pd(SC6F5)2]n, [(C6H5)3PPd(SC6F5)2]2 und [Fe(CO)3SC6F5]2 auf. Die Komplexe werden durch Leitfähigkeits‐ und magnetische Messungen, sowie auf Grund ihrer IR‐ und 19F‐KMR‐Spektren charakterisiert. Aus WCI6 und Pentafluorphenol entsteht W(OC6F5)6.

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The Raman and low frequency infrared spectra of C6F5Cl, C6F6Br and C6F5I

Cited by 37 publications

References 7 publications

A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene

A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene

Depth‐Dependent Post‐Treatment for Reducing Voltage Loss in Printable Mesoscopic Perovskite Solar Cells

Darstellung, IR‐ und ¹⁹F‐KMR‐Spektren von Pentafluorphenylmercapto‐Metallkomplexen

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The Raman and low frequency infrared spectra of C6F5Cl, C6F6Br and C6F5I

Cited by 37 publications

References 7 publications

A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene

A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene

Depth‐Dependent Post‐Treatment for Reducing Voltage Loss in Printable Mesoscopic Perovskite Solar Cells

Darstellung, IR‐ und 19F‐KMR‐Spektren von Pentafluorphenylmercapto‐Metallkomplexen

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Darstellung, IR‐ und ¹⁹F‐KMR‐Spektren von Pentafluorphenylmercapto‐Metallkomplexen