276-nm absorption band system of m-dichlorobenzene: Rotational band contour analysis

Meenakshi, A.; Ghosh, Debidas

doi:10.1016/0022-2852(84)90047-x

Cited by 3 publications

(14 citation statements)

References 27 publications

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“…The peak at 270 cm -1 [0.3 cm -1 ] is assigned as 10a 2 as the calculated frequency for this overtone vibration is 278 cm -1 [0.6 cm -1 ], so the frequency of the fundamental vibration 10a 1 results in 135 cm -1 . b 1 Symmetry: A peak appearing at 504 cm -1 [0.0 cm -1 ] is assigned as the 16b 2 vibration, which is in accordance with the results from Meenakshi and Ghosh, 35 yielding a frequency of 252 cm -1 for the 16b 1 vibration.…”

Section: Resultssupporting

confidence: 88%

“…a 2 Symmetry: The peak at 680 cm -1 [0.0 cm -1 ] is assigned as the 16a 2 vibration, which is in accordance with the results from Meenakshi and Ghosh, resulting in a frequency of 340 cm -1 for the 16a 1 vibration. The peak at 270 cm -1 [0.3 cm -1 ] is assigned as 10a 2 as the calculated frequency for this overtone vibration is 278 cm -1 [0.6 cm -1 ], so the frequency of the fundamental vibration 10a 1 results in 135 cm -1 .…”

Section: Resultssupporting

confidence: 87%

“…In accordance with the natural abundance of chlorine, the time-of-flight mass spectra show a pattern of three peaks from the 35 Cl 2 , 35 Cl 37 Cl, and 37 Cl 2 isotopomers of dichlorobenzene. The theoretical ratio of the intensity of the masses 146:148: 150 is 9.3:6.1:1.0.…”

Section: Resultsmentioning

confidence: 55%

“…For all three isomers the calculated frequencies for the 35 Cl 2 isotopomers in the first excited state at the CASSCF level as well as the calculated shifts from the 35 Cl 37 Cl isotopomers are listed in Table 4. Also, the calculated frequencies for the ion ground state are given here.…”

Section: Resultsmentioning

confidence: 99%

“…We have applied REMPI and MATI techniques to record vibrationally resolved spectra of the first electronically excited state and the cation ground state of the 35 Cl 2 and 35 Cl 37 Cl isotopomers of the three isomers of dichlorobenzene. Analyzing the MATI spectra via the lowest intermediate state gives the adiabatic ionization energies with an uncertainty of 6 cm -1 .…”

Section: Discussionmentioning

confidence: 99%

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Mass Analyzed Threshold Ionization Spectroscopy of o-, m-, and p-Dichlorobenzenes. Influence of the Chlorine Position on Vibrational Spectra and Ionization Energy

2007

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For the first time, vibrational spectra of the 35Cl2 and 35Cl37Cl isotopomers of o-, m-, and p-dichlorobenzene cations in the electronic ground state have been measured via S1 intermediate states by mass analyzed threshold ionization (MATI) spectroscopy. Additionally, ab initio calculations at DFT (density functional theory), CIS (configuration interaction singles), and CASSCF (complete active space self-consistent field) levels of theory have been conducted to compare experimental findings with theory. From the MATI spectra, adiabatic ionization energies of the ortho, meta, and para isomers have been determined to be the same for each pair of investigated isotopomers to 73,237 +/- 6, 72,191 +/- 6, and 73,776 +/- 6 cm(-1), respectively. Several vibrational modes, including fundamentals, combinations, and progressions have been assigned by comparing the experimental and theoretical results. The appearance of overtone progressions involving the 7a mode could be explained by a geometry change of all three isomers during ionization in the direction of this mode by retraining the symmetry of the molecules. Although the general spectral features of the investigated isotopomers are similar, frequencies of some vibrations are slightly different up to a few wavenumbers depending on the involvement of the chlorine atoms in the molecular motion.

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Section: Resultssupporting

confidence: 88%

Section: Resultssupporting

confidence: 87%