Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp906429s
Title: Unraveling the energetics and dynamics of ibuprofen in mesoporous metal-organic frameworks
Authors: Babarao, R.
Jiang, J. 
Issue Date: 2009
Source: Babarao, R., Jiang, J. (2009). Unraveling the energetics and dynamics of ibuprofen in mesoporous metal-organic frameworks. Journal of Physical Chemistry C 113 (42) : 18287-18291. ScholarBank@NUS Repository. https://doi.org/10.1021/jp906429s
Abstract: A computational study is reported to investigate the microscopic behavior of ibuprofen (IBU) in two mesoporous metal-organic frameworks (MOFs), MIL-101 and UMCM-1. Both host structures possess remarkably large pore volumes and surface areas. The predicted maximum loading of IBU is in good agreement with experimental measurement and approximately four times greater than that in silica MCM-41. The lowest-energy conformation of IBU in MIL-101 is preferentially located near the metal-oxide. From the highest-occupied molecular orbitals (HOMOs) and band gap, a coordination bond is found to form between the carboxylic group of IBU and the exposed metal site of MIL-101. IBU exhibits a stronger binding energy and a smaller mobility in MIL-101. than in UMCM-1. These factors are crucial for the delayed release of IBU from MIL-101, which was observed experimentally. This work unravels the energetics and dynamics of IBU in MOFs at the molecular level and provides useful insight into the interactions of drug with host MOFs. © 2009 American Chemical Society.
Source Title: Journal of Physical Chemistry C
URI: http://scholarbank.nus.edu.sg/handle/10635/64772
ISSN: 19327447
DOI: 10.1021/jp906429s
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

41
checked on Dec 6, 2017

WEB OF SCIENCETM
Citations

35
checked on Nov 22, 2017

Page view(s)

40
checked on Dec 10, 2017

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.