Comparison of theoretical and experimental studies of infrared spectral data for the 5-membered ring heterocycles

Palmer, Michael H.

doi:10.1016/j.molstruc.2006.12.016

Cited by 31 publications

(54 citation statements)

References 70 publications

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“…[7][8][9] except for m 10 and m 14 which were predicted to lie rather close, and not in agreement with the suggestions [7][8][9]. Our recent unscaled B3LYP study [1] supports this, and m 14 is predicted at higher wavenumbers than m 10 . This is now confirmed by our present experimental investigation.…”

Section: Introductionmentioning

confidence: 65%

“…Previously, we studied oxazole, C 3 H 3 NO [2], which is the analogue of thiazole with oxygen replacing sulphur, and isothiazole, for which the S-and N-atoms are directly bonded in the five-membered ring; further details are available in Refs. [1] and [3]. To our knowledge no high-resolution infrared study of thiazole has been published; but earlier low-resolution spectral studies are described in [1], and below.…”

Section: Introductionmentioning

confidence: 99%

“…[1] and [3]. To our knowledge no high-resolution infrared study of thiazole has been published; but earlier low-resolution spectral studies are described in [1], and below. The main purpose of the present study is therefore to obtain accurate spectroscopic parameters for thiazole in the 600-1400 cm À1 region, and to compare with results from ab initio calculations.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, the size of the five-membered ring heterocycles makes them well suited for theoretical studies of molecular properties, e.g. vibrational frequencies as discussed by one of the authors recently [1]. Previously, we studied oxazole, C 3 H 3 NO [2], which is the analogue of thiazole with oxygen replacing sulphur, and isothiazole, for which the S-and N-atoms are directly bonded in the five-membered ring; further details are available in Refs.…”

Section: Introductionmentioning

confidence: 99%

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The vibrational spectrum of thiazole between 600 and 1400cm−1 revisited: A combined high-resolution infrared and theoretical study

Hegelund¹,

Larsen²,

Palmer³

2007

Journal of Molecular Spectroscopy

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Section: Introductionmentioning

confidence: 65%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

The vibrational spectrum of thiazole between 600 and 1400cm−1 revisited: A combined high-resolution infrared and theoretical study

Hegelund¹,

Larsen²,

Palmer³

2007

Journal of Molecular Spectroscopy

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“…The vibrational modes and structural properties of the neutral isoxazole (and isoxazole-d 3 ) molecules have been determined from measurements of Raman and IR spectra in the vapour phase [6][7][8][9], aided by extensive theoretical calculations [8,[10][11][12]. In the most recent calculations [11,12], the IR and Raman spectra of isoxazole and isoxazole-d 3 have been reassigned with the aid of DFT theory [11] and a systematic study of the anharmonic vibrational frequencies has been carried out using both the B3LYP density functional and MP2 ab initio techniques [12]. The totally symmetric 1 (A')-13 (A') modes are the in-plane vibrations while the 14 (A")- 18 (A") are out-of plane vibrations.…”

Section: Introductionmentioning

confidence: 99%

Threshold photoelectron studies of isoxazole over the energy range 9.9–30eV

et al. 2010

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The threshold photoelectron spectrum of the isoxazole molecule, C 3 H 3 NO has been measured over the photon energy range 9.9eV to 30eV with the use of synchrotron radiation. In the 9.9-10.8 eV range, corresponding to photoionization from the highest occupied molecular orbital 3a"(π 3 ), seven well resolved vibrational series have been observed and their modes are tentatively assigned. A strong adiabatic ionization, with an energy of 11.132 ± 0.003eV corresponding to the 2a'' (π 2 ) band, has also been observed. This is followed by a single vibrational series of the v C-H stretching mode.Photoelectron bands in the energy region 13-30 eV have also been identified, some for the first time.

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Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview

Bloino

Baiardi

Biczysko

2016

Int J of Quantum Chemistry

182

196

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In this tutorial review, we present some effective methodologies available for the simulation of vibrational and vibrationally resolved electronic spectra of medium-to-large molecules. They have been integrated into a unified platform and extended to support a wide range of spectroscopies.The resulting tool is particularly useful in assisting the extensive characterization of molecules, often achieved by combining multiple types of measurements. A correct assessment of the reliability of theoretical calculations is a necessary prelude to the interpretation of their results. For this reason, the key concepts of the underlying theories will be first presented and then illustrated through the study of thiophene and its smallest oligomer, bithiophene. While doing so, a complete computational protocol will be detailed, with emphasis on the strengths and potential shortcomings of the models employed here. Guidelines are also provided for performing similar studies on different molecular systems, with comments on the more common pitfalls and ways to overcome them. Finally, extensions to other cases, like chiral spectroscopies or mixtures, are also discussed. K E Y W O R D Sanharmonic vibrational spectroscopy, computational spectroscopy, large amplitude motion, medium-to-large molecules, vibronic spectroscopy | I N T R O D U C T I O NMolecular properties are commonly probed with a wide panel of spectroscopies, which can be combined to offer a unique picture, reflection of the property, its environment, and the experimental conditions. [1][2][3][4][5][6][7][8] The wealth of information contained in the recorded spectrum or spectra can become complex to analyze in a purely phenomenological way and theoretical models can provide a valuable aid in understanding the origin of the features observed in the band-shapes. [9][10][11] As a matter of fact, the predictive and interpretative power of computational spectroscopy has been clearly demonstrated already for small molecular systems in the gas phase, by comparison with the most sophisticated experimental techniques. [1,[12][13][14] However, depending on the target system and the required accuracy, the theoretical spectroscopic models can vary greatly in complexity. The situation is even more challenging when considering their actual implementation, often done in ad hoc, standalone programs, whose levels of completion, versatility and ease of use may be very different. As a result, getting an extensive picture of the experimental spectra can become a challenge as it may require multiple packages with their own usage and peculiarities.Hence, to facilitate the simulation and interpretation of multiple spectra, several conditions need to be met. A first challenge is to provide a simple interface, lowering the barrier to the broad adoption of state-of-the-art methods able to produce accurate data for the problems at hand. [11,[15][16][17] This can be achieved by automatizing most aspects of the calculations. Due to the inherent complexity of some theoretical models, such ...

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Comparison of theoretical and experimental studies of infrared spectral data for the 5-membered ring heterocycles

Cited by 31 publications

References 70 publications

The vibrational spectrum of thiazole between 600 and 1400cm−1 revisited: A combined high-resolution infrared and theoretical study

The vibrational spectrum of thiazole between 600 and 1400cm−1 revisited: A combined high-resolution infrared and theoretical study

Threshold photoelectron studies of isoxazole over the energy range 9.9–30eV

Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview

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