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SERS provides essential data regarding the interaction of molecules in drugs with DNA. In the present study silver nanoparticles were synthesized using a solution combustion method with urea as fuel. The prepared silver nanoparticles are rod like structure. Surface-enhanced Raman scattering (SERS) of N-(1-2-bromophenyl)-2-(2-nitrophenyl)ethyl)-4-methylbenzenesulfonamide (BrS) adsorbed on the silver nanoparticle was studied. The nRs and Raman spectral analysis reveal that the BrS adsorbed tilted orientation on the silver surface. Vibrational modes of nRs along with HF calculations are also performed to study the HOMO and LUMO behavior and vibrational features of BrS., (Copyright © 2014 Elsevier B.V. All rights reserved.)

Silver nanoparticles (Ag NPs) were prepared by solution combustion method with urea as fuel. Silver nanoparticles were characterized by UV-visible spectroscopy, X-ray diffraction (XRD) and scanning electron microscopy (SEM) techniques. Surface-enhanced Raman scattering (SERS) of 2-bromo-3-methyl-1,4-dimethoxy-9,10-anthraquinone (BMDMAQ) adsorbed on silver nanoparticles was investigated. The orientation of BMDMAQ on silver nanoparticles was inferred from nRs and SERS spectral features. Density functional theory (DFT) calculation was also performed to study the theoretical performance. The observed spectral features such as the high intensity of C-H out-of-plane bending mode and ring C-C stretching mode revealed that BMDMAQ adsorbed on silver surface through 'stand-on' orientation. Anthraquinone (AQ) derivatives have wide biomedical application which includes laxatives, antimalarials and antineoplastics used in the treatment of cancer. This present study would help to identify the interaction of drug molecules with DNA., (Copyright © 2015 Elsevier B.V. All rights reserved.)

In the present study, the silver nanoparticles were synthesized using a solution combustion method with urea as fuel. The prepared silver nanoparticles show an FCC crystalline structure with particle size of 59nm. FESEM image shows the prepared silver is a rod like structure. The surface-enhanced Raman scattering (SERS) spectrum indicates that the N-(1-(2-chlorophenyl)-2-(2-nitrophenyl)ethyl)-4-methylbenzenesulfonamide (CS) molecule adsorbed on the silver nanoparticles. The spectral analysis reveals that the sulfonamide is adsorbed by tilted orientation on the silver surface. The Hatree Fock calculations were also performed to predict the vibrational motions of CS. This present investigation has been a model system to deduce the interaction of drugs with DNA., (Copyright © 2014 Elsevier B.V. All rights reserved.)

The molecular structure of 2-(tert-butoxycarbonyl (Boc) -amino)-5-bromopyridine (BABP) was optimized by the DFT/B3LYP method with 6-311G (d,p), 6-311++G (d,p) and cc-pVTZ basis sets using the Gaussian 09 program. The most stable optimized structure of the molecule was predicted by the DFT/B3LYP method with cc-pVTZ basis set. The vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals and thermodynamical parameters were calculated. These calculations were done at the ground state energy level of BABP without applying any constraint on the potential energy surface. The vibrational spectra were experimentally recorded using Fourier Transform-Infrared (FT-IR) and micro-Raman spectrometer. The computed vibrational frequencies were scaled by scale factors to yield a good agreement with observed experimental vibrational frequencies. The complete theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of Potential Energy Distribution (PED) calculation using the VEDA 4.0 program. The vibrational modes assignments were performed by using the animation option of GaussView 05 graphical interface for Gaussian program. The Mulliken atomic charge distribution was calculated for BABP molecule. The molecular reactivity and stability of BABP were also studied by frontier molecular orbitals (FMOs) analysis., (Copyright © 2014 Elsevier B.V. All rights reserved.)

In the present study silver nanoparticles were synthesized using a solution combustion method with glycine as fuel. The prepared silver nanoparticles show an fcc crystalline structure with a particle size of 39 nm. Surface-enhanced Raman scattering (SERS) spectra of 2,3-dibromo-1,4-naphthoquinone (DBNQ) adsorbed on silver nanoparticles were investigated. The C-C stretching modes were enhanced and they were broaden in SERS spectrum with respect to normal Raman spectrum. The spectral analysis reveals that the DBNQ adsorbed flat-on orientation on the silver surface. DFT calculations are also performed to study the vibrational features of DBNQ., (Copyright © 2012 Elsevier B.V. All rights reserved.)