Density functional theory calculation of vibrational spectroscopy of trans-1,2-bis(4-pyridyl)-ethylene

Zhuang, Zhiping; Cheng, Jianbo; Jia, Huiying; Zeng, Jin; Han, Xiaoxia; Zhao, Bing; Zhang, Hongxing; Zhang, Gang; Zhao, Wei

doi:10.1016/j.vibspec.2006.03.009

Cited by 34 publications

(41 citation statements)

References 22 publications

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“…The reported values are 122.4-117.5 • , [74] 119-117.4 • [76] for C-C-C and 122.4-120.2 • . [74] Zhuang et al [75] reported the C-C-H bond angle between 121.6 and 116.7 • for the pyridine complex and, in the present study of sulfur trioxide-pyridine complex, the ab initio calculations give the values in the range 121.6-115.8 • . According to the literature, the S O bond lengths are 1.386 Å for the pyridine-sulfuric acid complex, [45] 1.448-1.446 Å for sulfuric acid [77] and 1.472-1.448 Å for some monohydrated sulfuric acid.…”

Section: First Hyperpolarzability and Geometrical Parameterssupporting

confidence: 49%

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Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex

Anto

Varghese

et al. 2011

J Raman Spectroscopy

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The Fourier transform infrared (FT-IR) and FT-Raman spectra of sulfur trioxide-pyridine complex were recorded and analyzed. The potential-dependent surface-enhanced Raman scattering (SERS) was recorded from an electrochemically roughened silver electrode. The vibrational wave numbers of the compound were computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. The presence of strong pyridine ring vibrations in the SERS spectrum reveals the interaction between the pyridine ring and the silver surface. The molecule is adsorbed on the silver surface with the pyridine ring in a tilted orientation. The direction of charge-transfer contribution to the SERS is discussed from the frontier orbital theory. The value of the calculated first hyperpolarizability is comparable to those reported for similar structures, which makes this molecule an attractive object for future studies of nonlinear optics. The optimized geometrical parameters of the title compound are in agreement with similar reported structures.

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Section: First Hyperpolarzability and Geometrical Parameterssupporting

confidence: 49%

“…The reported values of C-N bond lengths of pyridine complexes are 1.338-1.313 Å, [74] 1.336-1.329 Å, [75] and 1.338-1.36 Å. [76] In the present study, the C-N bond length is calculated as 1.329 Å.…”

Section: First Hyperpolarzability and Geometrical Parametersmentioning

confidence: 42%

Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex

Anto

Varghese

et al. 2011

J Raman Spectroscopy

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“…2) the same characteristics as the spontaneous Raman signal, without a dispersive response as seen by Frontiera et al 4 In particular, the 1205 cm À1 mode is the most prominent in the SERS spectra, and has been assigned by Zhuang et al 5 to the symmetric stretching of C-C and bending vibrations of pyridl C-N bonds. The SRL is proportional to the pump and Stokes power, as expected.…”

Section: Resultsmentioning

confidence: 65%

First demonstration of surface enhanced-stimulated Raman spectroscopy (SE-SRS) using low-power CW sources

Lee

Hewitt

2017

Faraday Discuss.

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Using commercially available nanoparticles, continuous wave Surface-Enhanced Stimulated Raman spectroscopy (CW SE-SRS) is demonstrated for the first time using two Ti:Sapphire lasers producing a pump beam (785 nm, 100 mW) and appropriately varying probe/Stokes beams (860-870 nm, 120 mW). The Ti-Sapphire lasers are copumped by a 10 W low noise 532 nm Spectra Physics Millennia laser. Pulsed SE-SRS is also demonstrated using a Coherent Chameleon Ultra laser for the Stokes/probe (863-871 nm) beam and a Coherent Ultra II as the pump laser (785 nm). In both cases lock-in techniques are used to extract the small signal (1 in 10 9 ) successfully. These experiments convincingly demonstrate that SRS with CW sources is possible using appropriate nanoparticles, and this realization creates opportunities for a wider range of stimulated Raman spectroscopy applications.

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“…[7][8][9]39 These studies analyzed the BPE vibrational modes for an isolated molecule and also after its adsorption on Ag. In addition, the dependence of Raman spectra on the laser excitation wavelength was examined as well as the mechanism of the surface enhancement in Raman measurements.…”

Section: Discussionmentioning

confidence: 99%

“…Infrared (IR) and Raman spectra of BPE adsorbed on Ag surfaces were analyzed initially with Hartree-Fock and later with density functional theory (DFT) calculations. [8][9] Although these theoretical studies assigned all experimental vibrational frequencies, they considered only metallic Ag and assumed only one mode of BPE adsorption in a vertical orientation. In contrast, recent microscopy and DFT studies for pyridine adsorption on Ag showed that pyridine changes its preferential adsorption mode from horizontal to vertical with increasing adsorbate coverage.…”

Section: Introductionmentioning

confidence: 99%

Identification of Vertical and Horizontal Configurations for BPE Adsorption on Silver Surfaces

et al. 2015

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Adsorption of trans-1,2-bis(4-pyridyl)ethylene (BPE), a molecule with two pyridine rings connected with a C=C double bond, was studied on Ag surfaces with surface-enhanced Raman spectroscopic (SERS) measurements and density functional theory (DFT) calculations. Spectroscopic measurements were collected using well-defined 48-nm monodispersed Ag and Au nanoparticles supported on SiO2. Effects of Ag oxidation were evaluated by varying the duration of an ozone treatment prior to adsorption. Effects of surface coverage were evaluated by exposing unoxidized and oxidized Ag samples to solutions with a variable BPE concentration. Periodic unit-cell DFT calculations were performed using Ag(111), p(4 × 4)-O/Ag(111) and Ag2O(111) surfaces. Two adsorption configurations were identified: vertical and horizontal. In the vertical configuration, BPE adsorbs nearly orthogonal to the surface by binding through one of its N atoms to a single surface Ag atom. In the horizontal configuration, BPE adsorbs nearly parallel to the surface by binding through both of its two N atoms to two separate surface Ag atoms. BPE adsorbs initially as a mixture of the vertical and horizontal configurations. As the BPE surface coverage increases, the vertical configuration becomes preferential due to geometric constraints. In contrast, the horizontal configuration becomes preferential with increasing extent of Ag oxidation due to its greater stability on oxidized surfaces. Similarities in spectroscopic results for metallic Ag and Au nanoparticles suggest that the BPE adsorption trends with increasing surface coverage are the same for both metals.

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Density functional theory calculation of vibrational spectroscopy of trans-1,2-bis(4-pyridyl)-ethylene

Cited by 34 publications

References 22 publications

Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex

Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex

First demonstration of surface enhanced-stimulated Raman spectroscopy (SE-SRS) using low-power CW sources

Identification of Vertical and Horizontal Configurations for BPE Adsorption on Silver Surfaces

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