4 research outputs found
Spectroscopic characterization of metal decorated benzene and boron/nitrogen substituted benzene
No full text341-345This work reports theoretical vibrational spectra of Li, Be and Ti doped benzene using second ordered Møller-Plesset method (MP2) with 6-311++G** basis set. Effect of boron/nitrogen atom substitution on the vibrational frequencies of pristine benzene has also been studied using vibrational spectra obtained from quantum chemical method. Two boron/nitrogen atoms have been substituted for exactly opposite carbon atoms in a benzene ring. An influence of metal doping on the vibrational frequencies of boron/nitrogen substituted benzene complexes has been studied and compared with the metal doped pristine benzene complexes. Vibrational frequencies obtained for the isolated benzene have been significantly altered after metal doping and B/N substitution
