Spectroscopic investigations and computational study of sulfur trioxide–pyridine complex

Abstract

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.

Theoretical study of the interaction between pyridine derivatives and atomic chlorine. Substituent effect and nature of the bonding

“…It appears from our calculations that the interaction with Cl • results in an increase of frequency for most of the pyridines ring vibrations (8a, 8b, 19a, 19b, 1, 16a and 16b). Similar effects have been found in several systems, as in pyridine complexed with metals [61], SO 2 [64], Ag clusters [79,80] and many others. We did not find a correlation between the perturbations of the vibrational modes and their symmetry in this Downloaded by [University of Nebraska, Lincoln] at 12:43 07 April 2015 work.…”

“…It should be mentioned that the perturbations of the ν(CH) vibrations of pyridine have been observed by IR or Raman spectroscopy or calculated in several systems, as in pyridine complexed with metals [61], in pyridine absorbed on Au [62], in pyridine complexed with HBr [63], SO 2 [64], water [65] or molecular iodine [66]. In these cases, shifts of the five ν(CH) (3a 1 and 2b 2 ) vibrations of pyridine have been observed or predicted.…”

Recent advances in linear and nonlinear Raman spectroscopy. Part VI

“…Anto and co‐workers carried out spectroscopic investigations and computational studies of sulfur trioxide–pyridine complex . In addition, the potential‐dependent SERS was recorded from an electrochemically roughened silver electrode.…”

Electronic and Vibrational Hyperpolarizabilities of Lithium Substituted (Aza)benzenes and (Aza)naphthalenes

“…Hyperpolarizabilities of molecules containing benzene, naphthalene, and their aza analogues (pyridine, pyrazine, quinoline, quinoxaline, etc.) have been experimentally and theoretically studied. − Heteroaromatic molecules containing two nitrogen atoms, as pyrazine and quinoxaline, can play the electron acceptor role as a result of the electron withdrawing effectiveness of the two unsaturated nitrogens. − Coordination compounds obtained from combinations of organic molecules with metal complexes have been studied as a promising class of materials with nonlinear optical properties to be explored. , …”