1997
DOI: 10.1021/jp970771y
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Vibrational Overtone Spectroscopy of Cycloheptatriene

Abstract: The spectrum of the first through fifth vibrational overtone absorptions of cycloheptatriene is reported. The spectrum for the first and second overtones was recorded using a liquid sample, while the third, fourth, and fifth overtones were recorded for gaseous samples. A method is developed using the correlation between ab initio CH bond lengths and the local mode transition energy to predict the experimental spectra for the third, fourth, and fifth vibrational overtone spectra. These predictions were used to … Show more

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Cited by 8 publications
(11 citation statements)
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“…The overtone spectrum of free CHT was analyzed in our previous work . The most intense transition at 11 366 cm -1 and high-energy shoulder of this peak (11 437 cm -1 ) were assigned to the two different types of CH olefinic oscillators: CH 2,3,4,5 and CH 1,6 .…”
Section: Resultsmentioning
confidence: 99%
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“…The overtone spectrum of free CHT was analyzed in our previous work . The most intense transition at 11 366 cm -1 and high-energy shoulder of this peak (11 437 cm -1 ) were assigned to the two different types of CH olefinic oscillators: CH 2,3,4,5 and CH 1,6 .…”
Section: Resultsmentioning
confidence: 99%
“…b Taken from ref . c Our previous work (ref ). d Data for cycloheptatriene tungsten tricarbonyl taken from: King, R. B.; Fronzaglia, A. Inorg.…”
Section: Resultsmentioning
confidence: 99%
“…At the third overtone the absence of the olefinic CH bond stretch absorptions in the CHT- d 6 spectrum around 11 300−11 400 cm -1 leaves only two well-resolved peaks associated with the methylenic CH bonds of the CHT- d 6 ring (Figure ). Based on the general pattern reported for the CH methylenic bond in cyclic hydrocarbons ( r CH ax > r CH eq ) and ab initio geometry optimization for CHT, the lower energy peak at 11 096 cm -1 can be assigned to the CH ax of CHT- d 6 , while the higher energy transition, located at 11 215 cm -1 , belongs to the CH eq . Similar arguments can be made for the two peaks recorded in the next overtone region (Figure ), where the CH ax peak appeared at 13 643 cm -1 and the CH eq transition appeared at 13 785 cm -1 .…”
mentioning
confidence: 82%
“…In a previous report the vibrational overtone spectrum of gaseous cycloheptatriene (CHT) was presented. The main absorption features at the third and fourth overtones were assigned to the CH olefinic oscillators of CHT using a direct correlation method.…”
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confidence: 99%
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