Templating role of tetramethylethylenediamine investigated with simulating the guest/host interaction of several types siliceous zeolite

Guest/host interaction, simulated with molecular dynamics (MD) and energy minimization (EM) calculation, was used to investigate the templating role of the guest tetramethylethylenediamine (TMEDA) molecule trapped in the channels or cages of host siliceous FER, MFI, MOR, MTN and NON type zeolite. The energy of the guest/host interaction calculated by the simulation was used to judge the preferable sites of the guest in the hosts and to involve the zeolite crystallization induced by the structure director (SD). The calculated shortest distance between the hydrogen atoms of the molecule and the framework oxygen atoms of the zeolite was used to compare the structure matching of the guest/host system. The interaction strength is in the order of TMEDA/NON (−109.0 kJ mol−1) > TMEDA/MOR (−87.4 kJ mol−1) > TMEDA/MFI (−85.9 kJ mol−1) > TMEDA/FER (−80.8 kJ mol−1) > TMEDA/MTN (−25.8 kJ mol−1). TMEDA molecule twists when it locate at the big cage of MTN or NON type zeolite. The simulation results fit well with the crystallization behavior of the investigated high silica zeolites synthesized in the hydrothermal reactant system using TMEDA as the SD.