Identification of vibrational modes of toluene adsorbed on NaMOR

P. G. BOLCATTO; N. C. CABANA; A. V. BOIX

Río de Janeiro

Conferencia; 18th International Zeolite Conference; 2016

p { margin-bottom: 0in; direction: ltr; color: rgb(0, 0, 0); }p.western { font-family: "Times New Roman",serif; font-size: 10pt; }p.cjk { font-family: "MS Mincho","ＭＳ 明朝",serif; font-size: 10pt; }p.ctl { font-family: "Times New Roman",serif; font-size: 12pt; }a:visited { color: rgb(128, 0, 128); }a.western:visited { }a.cjk:visited { }a.ctl:visited { }a:link { color: rgb(0, 0, 255); }Theoreticalcalculations of vibrational modes of toluene are presented. Thegeometries analyzed were extracted from results of differentadsorption situations on two models of sodium mordenites.The results are in very good qualitative agreement with experimentalevidence. The peaks related with carbon-carbon double bond areshifted towards lower frequencies and two of them completely vanish,being a clear signature of the adsorption situation.