http://starc.stthomas.ac.in:8080/xmlui/xmlui/handle/123456789/72 2026-04-25T09:47:40Z 2026-04-25T09:47:40Z Anto, PL Anto, Ruby John Varghese, Hema Tresa Panicker, C Yohannan Philip, Daizy Andrade, Gustavo F S Brolo, Alexandre G http://starc.stthomas.ac.in:8080/xmlui/xmlui/handle/123456789/95 2022-02-21T04:38:37Z 2011-04-01T00:00:00Z

Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex Anto, PL; Anto, Ruby John; Varghese, Hema Tresa; Panicker, C Yohannan; Philip, Daizy; Andrade, Gustavo F S; Brolo, Alexandre G 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. Copyright © 2011 John Wiley & Sons, Ltd.

2011-04-01T00:00:00Z Anto, PL Anto, Ruby John Varghese, Hema Tresa Panicker, C Yohannan Philip, Daizy http://starc.stthomas.ac.in:8080/xmlui/xmlui/handle/123456789/94 2022-02-19T10:37:09Z 2009-08-19T00:00:00Z

Vibrational spectroscopic studies and ab initio calculations of phenyl phosphate disodium salt Anto, PL; Anto, Ruby John; Varghese, Hema Tresa; Panicker, C Yohannan; Philip, Daizy The Fourier-transform infrared and Fourier-tranform Raman spectra of phenyl phosphate disodium salt were recorded and analyzed. The surface-enhanced Raman scattering (SERS) spectrum was recorded in a silver colloid. The vibrational wavenumbers of the compound were computed using the Hartree–Fock/6-31G* basis and compared with the experimental values. The molecule is adsorbed on the silver surface with the benzene ring in a tilted orientation. The presence of the phenyl ring and the phosphate group vibrations in the SERS spectrum reveal the interactions between the phenyl ring and the phosphate group with the silver surface. The first hyperpolarizability is calculated, and the calculated molecular geometry is compared with those of similar reported structures. Copyright © 2009 John Wiley & Sons, Ltd.

2009-08-19T00:00:00Z Anto, PL Anto, RJ Varghese, HT Panicker, CY Brolo, AG http://starc.stthomas.ac.in:8080/xmlui/xmlui/handle/123456789/84 2022-02-19T08:57:32Z 2009-12-01T00:00:00Z

FT-IR, FT-Raman and SERS spectra of anilinium sulfate Anto, PL; Anto, RJ; Varghese, HT; Panicker, CY; Brolo, AG The FT-IR and FT-Raman spectra of anilinium sulfate were recorded and analyzed. The surface-enhanced Raman scattering (SERS) was recorded from a silver electrode. The vibrational wavenumbers of the compound have been computed using the Hartree-Fock/6-31G* basis and compared with the experimental values. The molecule is adsorbed on the silver surface with the benzene ring in a tilted orientation. The presence of amino and sulfate group vibrations in the SERS spectrum reveal the interaction between amino and sulfate groups with the silver surface. The direction of the charge transfer contribution to SERS has been discussed from the frontier orbital theory. Copyright © 2009 John Wiley & Sons, Ltd.

2009-12-01T00:00:00Z Anto, PL Panicker, C Yohannan Varghese, Hema Tresa Philip, Daizy http://starc.stthomas.ac.in:8080/xmlui/xmlui/handle/123456789/75 2022-02-18T10:06:46Z 2006-05-30T00:00:00Z

Potential-dependent SERS profile of orthanilic acid on silver electrode Anto, PL; Panicker, C Yohannan; Varghese, Hema Tresa; Philip, Daizy FT-IR and FT-Raman spectra of orthanilic acid were recorded and analyzed. Surface-enhanced Raman scattering (SERS) spectrum was recorded on a silver electrode surface. The vibrational wavenumbers were computed by the ab initio method using HF/6–31G* basis and they were found to be in good agreement with the experimental values. Potential dependence of the SERS profile was studied. The profile was prominent at electrode potentials of −0.3 and −0.8 V. The selective enhancement of different bands showed a change in orientation of the molecule on the silver surface. Copyright © 2006 John Wiley & Sons, Ltd.

2006-05-30T00:00:00Z