On the Vibrational Interlacing Rule in Deuterated Thiophene: I. Out-of-plane Vibrations*
نویسندگان
چکیده
According to the interlacing rule, if A and Bτ are two molecules which differ by a single isotopic substitution at atomic site τ, vibrational frequencies of a molecule A are interlaced with the vibrational frequencies of molecule Bτ. This rule is valid within the harmonic approximation, and in the case of planar molecules one has two interlacing rules, one for in-plane and another for out-of-plane frequencies. The validity of this rule is verified for theoretical and experimental out-of-plane frequencies of thiophene and deuterated thiophene molecules. This rule can help to analyze vibrational spectra, especially in assignments of experimental frequencies to various vibrational types.
منابع مشابه
On the Vibrational Interlacing Rule in Deuterated Benzenes: I. Out-of-plane Vibrations*
If A and B t are two molecules that differ by a single isotopic substitution then in the harmonic approximation vibrational frequencies of molecule A are interlaced with vibrational frequencies of molecule B t . This interlacing rule is a generalization of the well-known order rule. In the case of planar molecules, the interlacing rule applies separately to in-plane and to out-of-plane vibratio...
متن کاملIn Plane Vibration of Pyrimidine and some Deuterated Pyrimidines
On the basis of 102 assigned frequencies to in plane vibrations of pyrimidine, pyrimidine-2-d2, pyrimidine-2, 5-d2, pyrimidine-4,6-d2, pyrimidine-2,4,6-d3 and pyrimidine-d4, 35 valance force field constants including 14 principals and 21 interaction force constants are calculated. New assignments are suggested for n<su...
متن کاملComputational study of electronic, spectroscopic, and chemical properties of (CdO)n (n=1-7) nanoclusters as a transparent conducting oxide
An ab initio study has been performed for the electronic, spectroscopic, and chemical properties of the most stable configuration of the (CdO)n nanoclusters by employing B3LYP-DFT/LanL2DZ method. Different isomers were optimized to obtain structural stability and numerous chemical parameters such as dipole moment, ionization potential, etc. We report here the vibrational frequencies of the most...
متن کاملUltrafast vibrational dynamics and stability of deuterated amorphous silicon.
Infrared four-wave mixing experiments performed upon deuterated amorphous silicon layers (a-Si:D) reveal profound differences in the dynamics of Si-D stretch vibrations compared to those of analogous Si-H vibrational modes in hydrogenated amorphous silicon (a-Si:H). Remarkably, transient-grating measurements of the population decay rate of the Si-D vibrations show single-exponential decay direc...
متن کاملSpectroscopic study on deuterated benzenes. III. Vibronic structure and dynamics in the S(1) state.
We observed the fluorescence excitation spectra and mass-selected resonance enhanced multiphoton ionization (REMPI) excitation spectra for the 6(0)(1), 6(0)(1)1(0)(1), and 6(0)(1)1(0)(2) bands of the S1←S0 transition of jet-cooled deuterated benzene and assigned the vibronic bands of C6D6 and C6HD5. The 6(0)(1)1(0)(n) (n = 0, 1, 2) and 0(0)(0) transition energies were found to be dependent only...
متن کامل