NDLI: Quantum-Chemical Study of the Adsorption of DMMP and Sarin on γ-Al 2 O 3

Please wait, while we are loading the content...

Quantum-Chemical Study of the Adsorption of DMMP and Sarin on γ-Al 2 O 3

Content Provider	Semantic Scholar
Author	Bermúdez, Víctor Marinero
Copyright Year	2007
Abstract	Ab initio calculations, using density functional theory with the B3LYP functional, have been applied to the adsorption of the chemical warfare agent simulant dimethyl methylphosphonate (DMMP) and the corresponding real agent Sarin on γ-Al 2O3. The goals are to determine the accuracy with which the adsorbed molecules (for which experimental data are available) can be modeled and to conduct a “side-by-side” comparison of the bonding of these species to γ-Al 2O3. Free-standing Al 8O12 and Al20O30 clusters give reasonable descriptions of the adsorbate structure and properties, and the results are not strongly dependent on cluster size or basisset quality. For either molecule, the energetically favorable mode of adsorption is Al -OdP dative-bond formation, in agreement with experiment. Results for the physisorption of H 2O are compared to those reported for a two-dimensionally periodic slab in order to test the reliability of the free-standing cluster model. The adsorption energy of DMMP on the Al 20O30 cluster (-57.5 kcal/mol at the 6-311G(df) level) is greater than that of Sarin ( -49.2 kcal/mol). The infrared-active normal-mode frequencies for free DMMP and Sarin have been used to verify the reported mode assignments for these species. For the adsorbed molecules, the ν(Pd O) stretch shows a red-shift (relative to the gas phase) of ∼60 cm-1 (observed) vs about 84 cm -1 (calculated). The calculated shifts for other modes are much smaller and generally agree with experiment.
File Format	PDF HTM / HTML
Alternate Webpage(s)	https://www.nrl.navy.mil/estd/sites/www.nrl.navy.mil.estd/files/pdfs/06-1226-2270.pdf
Alternate Webpage(s)	http://www.dtic.mil/dtic/tr/fulltext/u2/a575410.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

Central Library (ISO-9001:2015 Certified)
Indian Institute of Technology Kharagpur
Kharagpur, West Bengal, India | PIN - 721302

See location in the Map
03222 282435
Mail: support@ndl.gov.in

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in