Phenyl 2-Pyridyl Ketone at 150K

Sievert, Mark; Dienelt, Rüdiger; Böck, Harald

doi:10.1107/s0108270197017940

Cited by 11 publications

(10 citation statements)

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“…Due to unavailability of the experimental data, the theoretical structural parameters were compared with those of similar type of molecules. The bond lengths, angles and torsional angles of phenyl and pyridyl rings are comparable with those found in the structures of benzophenone,46 di(2‐pyridyl)ketone47 and phenyl‐2‐pyridylketone 48. The B3LYP optimized structure of 4‐BOP molecule is shown in Fig.…”

Section: Resultssupporting

confidence: 76%

Vibrational dynamics and structural investigation of 4‐benzoylpyridine

Sett

Datta

Mallick

2010

J Raman Spectroscopy

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The polarized Raman spectra in different environments along with the IR counterpart of 4-benzoylpyridine (4-BOP) were critically analyzed to assign all of its normal modes of vibration. The knowledge of the positions of different excited electronic states (EESs)was obtained from the study of electronic absorption spectra. Measurement of Raman excitation profiles (REPs)of several normal modes was carried out to get insight into structural and symmetry properties of the molecule. All the experimental observations were substantiated and corroborated theoretically by quantum chemical calculations (QCCs). The possibility of exciton splitting of the 1 L a band has been explored both from theoretical and experimental points of view.

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Section: Resultssupporting

confidence: 76%

Vibrational dynamics and structural investigation of 4‐benzoylpyridine

Sett

Datta

Mallick

2010

J Raman Spectroscopy

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“…Bond lengths, angles, and torsional angles of the phenyl and pyridyl rings were comparable with those found in the structures of benzophenone (BP), 34 phenyl-4-pyridylketone (4-BOP), 35 di(2-pyridyl)ketone (2,2′-DPK), 36 and 2-BOP. 37 The B3LYP optimized structures (cis and trans) of the 2-BOP molecule are shown in Figs. 1a and 1b, respectively, since the respective structural parameters are comparable with those, determined previously, of similar types of molecules and also because of the fact that the vibrational wavenumber matching is better with the observed values for this level of theory.…”

Section: Resultsmentioning

confidence: 99%

Excited Electronic States and Raman Spectra of 2-Benzoylpyridine

Datta

Sett

Chowdhury³

et al. 2013

Appl Spectrosc

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Raman excitation profiles of several normal modes of 2-benzoylpyridine were measured, and the structural changes encountered on excitations, excited state symmetries, and vibronic couplings among various excited electronic states of the molecule were investigated. Vibrational spectroscopic studies of the molecule were done in detail, and critical investigation on the electronic spectra of the molecule was also carried out. It is shown that the experimentally allowed transitions, corresponding to the band around 262 and 238 nm, occur to the excited states, where the major geometry changes involve both ring CC/CN and CO stretching vibrations. An excited state lying around 185 nm above the ground state was also found to play an important role in the scattering process. All necessary and valuable quantum chemical calculations accompany the presented spectral studies.

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“…The comparison of both salts to unprotonated 2-arylpyridines containing a bridge between pyridine and phenyl ring exhibits the increase of the C(6)-N(1)-C(2) angle upon protonation: 118.8(2)°in 2-(1-phenylbenzyl)pyridine (YANRAG) [29], 116.8(2)°i n 2-benzoylpyridine (NOGCIV) [30] or 117.5(2)°in 2-phenylaminopyridine (NARYEK) [31] ? 124.0(5)°or 123.8(5)° [27] in 2bzpyH + .…”

Section: Crystal and Molecular Structure Of 2-benzylpyridinium Tetracmentioning

confidence: 99%