Surface Enhanced Raman Spectral Density Functional Theory Study Of Three Sulfonamides

Sulfonamides(SAS)is a kind of syntheticdrugscontainingthepaminobenzenesulfonamidestructureand antibacterial effect of the drug in general,because of its broad antibacterial spectrum,stable nature,low price and other advantages are widely used Veterinary medicine clinical and other fields.As the sulfa drugs on the human body has potential harm and side effects,with the extensive use of antimicrobial agents,sulfonamide drug residue detection has become a research focus.For C,H,N,O,S atoms using 6-31++G(d,p)basis set,Ag atoms usingLanl2 dz constraint type basis set.In theory at the B3 LYP method of DFT is studied under the sulfadiazine(SD),sulfacetamide(STM),sulfabenzamide(SML)three molecules in Gauss program simulation,One to four Ag atoms on the active N atoms were calculated by Raman spectroscopy.Molecular structure and surface enhanced Raman spectrawere were Studied of sulfadiazine(SD),sulfacetamide(STM)and sulfabenzamide(SML).The spectrogram was used to identify and compare the characteristic peaks.The results of the attribution characteristic peaks show that the three molecules have been significantly enhanced Raman spectra,to achieve the surface enhanced Raman spectral effect,which provided theoretical basis for trace detection of sulfonamides.