(335l) Determining Stoichiometry in p-Cresol/Tert-Butanoland p-Cresol/ Piperazinehydrogen Bondcomplexesusing Raman Spectroscopy and DFT Calculation

Determining Stoichiometry in p-cresol/tert-butanoland p-cresol/ piperazineHydrogen BondComplexesUsing Raman Spectroscopy and DFT Calculation

Min Huang,Lin Cao and Jianghua Wu

Department of Chemistry, Tongji University,1239 Siping Rd., Shanghai200092, China

minontongji@tongji.edu.cn

The formation of the hydrogen bond is important in many chemical processes such as holding strands of DNA together and determining the structure of folded proteins. Raman spectroscopy and density functional theory (DFT) calculation were used to study the association complex of O-H…O in p-cresol/tert-butanol and O-H…N inp-cresol/piperazine. Raman spectra at different molar ratio were obtained to study the band peak shift, band width broadening and band intensity nonlinear changescaused by hydrogen bonding.UsingCHCl₃ and CCl₄respectively as internal references, quantitative measurements on the selected band intensity of p-cresol/tert-butanol/CCl₄and p-cresol/piperazine/CHCl₃ternaryallowed the determination of the stoichiometry. The experimental evidences of the 1:1 and 2:1 adductsare presented for the first time using Raman spectroscopy.