2002
DOI: 10.1021/jp011910l
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Surface Enhanced Raman Spectroscopy and Theoretical Studies on 1,4-Dihydrazinophthalazine Sulfate

Abstract: The two tautomeric forms of 1,4-dihydrazinophthalazine sulfate have been studied by means of density functional theory calculations. The computed structural parameters agree very well with the experimental values of the related crystal structure. The SERS spectrum of 1,4-dihydrazinophthalazine sulfate was then recorded at different solution concentrations and discussed on the basis of the SERS “surface selection rules“ in conjunction with the results of theoretical calculations. 1,4-Dihydrazinophthalazine sulf… Show more

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Cited by 13 publications
(6 citation statements)
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“…The calculated frequencies have been uniformly scaled using a factor 0.998 for the CEP-31G basis set. The DFT with CEP-31G basis set, yields results, which are closer to the experimental values [11][12]. The results of our calculations are used to explain the profile parameters of SERS modes of Phe+Ag complex in its most favorable configuration.…”
Section: Introductionsupporting
confidence: 75%
“…The calculated frequencies have been uniformly scaled using a factor 0.998 for the CEP-31G basis set. The DFT with CEP-31G basis set, yields results, which are closer to the experimental values [11][12]. The results of our calculations are used to explain the profile parameters of SERS modes of Phe+Ag complex in its most favorable configuration.…”
Section: Introductionsupporting
confidence: 75%
“…The SERS bands in our observed results cannot be assigned definitively. It appears that these bands may be due to CN – , [Au(CN) 2 ] − , or [Au(CN) 4 ] − based on previous literature reports. ,,, First-principles methods have been shown to be helpful when interpreting SERS data. ,− Using our SERS data in combination with DFT, we provide new information as to the structure and orientation of the species giving rise to our observed signals on a gold nanoparticle surface.…”
Section: Resultsmentioning
confidence: 62%
“…After elucidating the adsorption mechanism of the molecule, the study can be expanded to the adsorption on membranes or other interesting biological surfaces for medical or therapeutic treatments. [38][39][40][41][42] Additionally, this paper describes complete vibrational assignment of the DA molecule, though some reports are present elsewhere. [43][44][45][46][47][48][49]…”
Section: Introductionmentioning
confidence: 99%