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Conformational Changes of trans-1,2-Dichlorocyclohexane Adsorbed in Zeolites Studied by FT-Raman Spectroscopy and Molecular QM/MM Simulations

Authors :
Zhang Hui
Jianrong Ma
Yining Huang
Styliani Consta
Andrei Buin
Source :
The Journal of Physical Chemistry C. 116:8608-8618
Publication Year :
2012
Publisher :
American Chemical Society (ACS), 2012.

Abstract

The conformational behavior of trans-1,2-dichlorocyclohexane (T12D) adsorbed inside zeolites with Faujasite structure (FAU) including sodium Y (Na–Y) and siliceous Y (Si–Y) was investigated by FT-Raman spectroscopy and molecular simulations. The results have clearly shown that the conformational and dynamic properties of T12D strongly depend on the presence of charge-balancing cations as well as Si/Al ratio. Upon loading into Na–Y, the population of the diequatorial (ee) conformer increases compared with pure T12D liquid due to the strong interaction with the extra-framework Na+ ions. Molecular simulations of T12D in Na–Y and Si–Y have also been carried out. The T12D molecule was modeled by quantum and semiempirical quantum chemistry methods and embedded in a zeolite framework that was described by empirical force field. Conformational changes were sampled using quantum mechanics/molecular mechanics molecular dynamics and replica exchange molecular dynamics. Molecular simulations revealed that the ee conf...

Details

ISSN :
19327455 and 19327447
Volume :
116
Database :
OpenAIRE
Journal :
The Journal of Physical Chemistry C
Accession number :
edsair.doi...........e68548e1fd9c29cc62344306040355d6