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Effects of hydrogen bond and solvent polarity on the C=O stretching of bis(2-thienyl)ketone in solution
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10.1063/1.3697482
/content/aip/journal/jcp/136/12/10.1063/1.3697482
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/12/10.1063/1.3697482

Figures

Image of FIG. 1.
FIG. 1.

Structure and atom labeling scheme of bis(2-thienyl)ketone.

Image of FIG. 2.
FIG. 2.

Raman spectra of bis(2-thienyl)ketone (A) simulated Raman spectra within the frame work of DFT levels of theory with B3LYP/6-311G* basis set. Experimental Raman spectra with excitation wavelength 309.1 nm (B) in crystal state, (C) in cyclohexane, (D) in acetonitrile, and (E) in methanol solutions. Asterisks indicate respective solvent bands.

Image of FIG. 3.
FIG. 3.

The correlation of experimental FT-Raman and FT-IR spectra of bis(2-thienyl)ketone with the DFT simulated Raman and IR spectra under B3LYP/6-311G* basis set.

Image of FIG. 4.
FIG. 4.

Cartesian displacements (DFT//B3LYP/6-311G*) of some selective vibrational modes of bis(2-thienyl)ketone.

Image of FIG. 5.
FIG. 5.

Steady state electronic absorption spectra of bis(2-thienyl)ketone in methanol, cyclohexane, and acetonitrile environments, respectively.

Image of FIG. 6.
FIG. 6.

Comparison of five highest occupied and two lowest unoccupied orbitals for the A absorption band of bis(2-thienyl)ketone in gas phase, cyclohexane, methanol, and acetonitrile environments, respectively.

Image of FIG. 7.
FIG. 7.

Comparison of the 309.1 nm resonance Raman spectra of bis(2-thienyl)ketone in methanol, acetonitrile, and cyclohexane environments, respectively.

Image of FIG. 8.
FIG. 8.

Comparison of the REPs for several vibrational modes and combination modes obtained from the 309.1 nm resonance Raman spectra of bis(2-thienyl)ketone in methanol, acetonitrile, and cyclohexane environments, respectively.

Tables

Generic image for table
Table I.

Equilibrium geometry of bis(2-thienyl)ketone in internal coordinate system.

Generic image for table
Table II.

Assignment of observed and calculated vibrational wavenumbers (in cm−1) ν-stretching, α-in plane ring bending, β-in-plane bending, γ-wagging, δ-in-plane substitute bending, φ-torsion, I-S(5) ring, II-S(10) ring.

Generic image for table
Table III.

Experimental electronic absorption bands and theoretical /TD-DFT/6-311G*/ vertical one-electron excitations in different environments. Only CI expansion coefficients with absolute value 0.2 are shown in the table.

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/content/aip/journal/jcp/136/12/10.1063/1.3697482
2012-03-28
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effects of hydrogen bond and solvent polarity on the C=O stretching of bis(2-thienyl)ketone in solution
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/12/10.1063/1.3697482
10.1063/1.3697482
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