Abstract
The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311+G** level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been analyzed. The observed spectra have been attributed to two stable rotational isomers around the inter-ring CC bonds: a helical conformer (D2 symmetry) and an alternately twisted conformer (C2h symmetry). These two isomers coexist in solution and in the melt. The 518-cm-1 infrared band and the 375-cm-1 Raman band of the helical conformer are correlated with the 483-cm-1 infrared band and the 329-cm-1 Raman band of the twisted conformer, respectively. All of these bands have been assigned to the mixtures of out-of-plane boat deformations and in-plane rotational displacements. The frequencies of these modes are sensitive to the conformation of p-terphenyl.
| Original language | English |
|---|---|
| Pages (from-to) | 11-19 |
| Number of pages | 9 |
| Journal | Journal of Molecular Structure |
| Volume | 735-736 |
| Issue number | SPEC. ISS. |
| DOIs | |
| Publication status | Published - 2005 Feb 14 |
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Keywords
- Conformation
- Density functional theory calculations
- p-Terphenyl
- Vibrational spectroscopy
ASJC Scopus subject areas
- Structural Biology
- Organic Chemistry
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
- Materials Science (miscellaneous)
Cite this
Conformational analysis of p-terphenyl by vibrational spectroscopy and density functional theory calculations. / Honda, K.; Furukawa, Yukio.
In: Journal of Molecular Structure, Vol. 735-736, No. SPEC. ISS., 14.02.2005, p. 11-19.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Conformational analysis of p-terphenyl by vibrational spectroscopy and density functional theory calculations
AU - Honda, K.
AU - Furukawa, Yukio
PY - 2005/2/14
Y1 - 2005/2/14
N2 - The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311+G** level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been analyzed. The observed spectra have been attributed to two stable rotational isomers around the inter-ring CC bonds: a helical conformer (D2 symmetry) and an alternately twisted conformer (C2h symmetry). These two isomers coexist in solution and in the melt. The 518-cm-1 infrared band and the 375-cm-1 Raman band of the helical conformer are correlated with the 483-cm-1 infrared band and the 329-cm-1 Raman band of the twisted conformer, respectively. All of these bands have been assigned to the mixtures of out-of-plane boat deformations and in-plane rotational displacements. The frequencies of these modes are sensitive to the conformation of p-terphenyl.
AB - The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311+G** level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been analyzed. The observed spectra have been attributed to two stable rotational isomers around the inter-ring CC bonds: a helical conformer (D2 symmetry) and an alternately twisted conformer (C2h symmetry). These two isomers coexist in solution and in the melt. The 518-cm-1 infrared band and the 375-cm-1 Raman band of the helical conformer are correlated with the 483-cm-1 infrared band and the 329-cm-1 Raman band of the twisted conformer, respectively. All of these bands have been assigned to the mixtures of out-of-plane boat deformations and in-plane rotational displacements. The frequencies of these modes are sensitive to the conformation of p-terphenyl.
KW - Conformation
KW - Density functional theory calculations
KW - p-Terphenyl
KW - Vibrational spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=12344304218&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=12344304218&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2004.11.019
DO - 10.1016/j.molstruc.2004.11.019
M3 - Article
VL - 735-736
SP - 11
EP - 19
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
IS - SPEC. ISS.
ER -