2003-06-01, English, Article, Journal or magazine article edition: An ab initio and AIM study on the decomposition of phosphite ozonides.(Author Abstract) Langeland, Jeff L.; Werstiuk, Nick H.

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Physical Description
  • Author Abstract
  • Magazine/​Journal article
Published
  • NRC Research Press, 2003 June
Language
  • English

Edition details

Title
  • An ab initio and AIM study on the decomposition of phosphite ozonides.(Author Abstract)
Also Titled
  • An ab initio and AIM study on the decomposition of phosphite ozonides.
Appears In
  • Canadian Journal of Chemistry, v.81, no.6, 2003 June, p.525(10) (ISSN: 0008-4042)
Author
  • Langeland, Jeff L.
  • Werstiuk, Nick H.
Published
  • NRC Research Press, 2003 June
Physical Description
  • Author Abstract
  • Magazine/​Journal article
Subjects
Target Audience
  • Academic
Summary
  • DFT calculations at the Becke3PW91/​6-31+G(d) level of theory provided optimized geometries, transition states, and wave functions suitable for the study of the reactivity and molecular structure with Atoms-in-molecules (AIM) of phosphite ozonide complexes. These calculations also provided activation energies for the extrusion of singlet oxygen from the ozonides, which occurs in a concerted manner. The molecular species investigated were trimethyl phosphite ozonide (1), triphenyl phosphite ozonide (2), trifluoromethyl phosphite ozonide (3), trifluoroethyl phosphite ozonide (4), 4-ethyl-1-phospha-2,6,7-trioxabicyclo[2.2.2]octane ozonide (5), 1-phospha-2,6,7-trioxabicyclo[2.2.2]octane ozonide (6), 1-phospha-2,8,9-trioxadamantane ozonide (7), and propylene phenyl phosphite ozonide (8). Single-point calculations at the Becke3PW91/​6-311++G(d,p) level on the geometries obtained from the lower level theory yielded activation energies of 15.1 and 16.4 kcal [mol.sup.-1] for the nonconstrained complexes 1 and 2, respectively. These values differed from the electronegative trifluoro derivatives 3 and 4, which had much higher barriers of 23.5 and 20.8 kcal [mol.sup.-1], respectively. The activation energies of the bicyclic complexes 5-7 were significantly higher than 1 and 2 and comparable to 3 and 4, ranging from 23 to 26 kcal [mol.sup.1]. An intermediate barrier of 20.5 kcal [mol.sup.1] was computed for 8. AIMPAC studies showed no direct correlation between the AIM atomic charges on the phosphorus or oxygen atoms of the ozonide ring with the ease of decomposition of 1-8 to singlet oxygen and the corresponding phosphate. Key words: phosphite ozonide complexes, decomposition, DFT methods, AIM, activation energy.
Terms of Use
  • COPYRIGHT 2003 NRC Research Press
Language
  • English
Database
  • Gale Academic OneFile
  • Gale General OneFile
  • Gale Expanded Academic
Identifier
  • 109178871

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Charles Sturt University. CSU Library - Electronic Resources (shared). Open to the public 000098168; Full Text Available; ProQuest Natural Science Journals New Platform - Available from 1998 until 2007 Periodical; Journal, magazine, other English; French
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Monash University. Monash University Library. Open to the public 99867301751; 540.5 C212; v. 29 (1951) to v.84 (2006) ; Incomplete ; Includes Indexes; Lacks: v. 52 (1974) ; v. 53, no. 1-6 (1975) ; v. 53, no. 13-24 (1975) ; v.54 (1976) to v. 55 (1977) ; v. 73 (1995) to v. 77 (1999); OS; YOS-SER Periodical; Journal, magazine, other English; French
National Library of Australia. Open to the public 2333488; S 540.5 CAN; Vol. 29-v. 64 (1951-1986) Periodical; Journal, magazine, other English; French
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RMIT University. RMIT University Library. Open to the public 9912892330001341; PER 540 C212; Incomplete. Held in Storage. Request from <a href=http://www.rmit.edu.au/library/dds target=_blank>Document Delivery</a>; v. 51, no. 1 (Jan. 1, 1973)-v. 70, no. 12 (Dec. 1992) Periodical; Journal, magazine, other English; French
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University of Newcastle. University of Newcastle Library. Open to the public 540.5/9; Vol. 29, no. 1-v. 75, no. 12; Jan. 1951-Dec. 1997 Periodical; Journal, magazine, other English; French
University of New England. Dixson Library. Open to the public 1024-67060; <1024-67060>; P540.5/CAN <1024-67060>; V.29 (1951)- Periodical; Journal, magazine, other English; French
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Western Sydney University. Campbelltown Campus Library. Open to the public 9919157280001571; HELD; Vol. 62, no. 7 (1984) - v. 74 (1996)[Impf.]. Periodical; Journal, magazine, other English; French
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National Library of Australia. Open to the public 2333488; S 540.5 CAN; Vol. 29-v. 64 (1951-1986) Periodical; Journal, magazine, other English; French
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Australian Nuclear Science and Technology Organisation. ANSTO Library. Not open to the public Periodical; Journal, magazine, other English; French
Charles Sturt University. CSU Library - Electronic Resources (shared). Open to the public 000098168; Full Text Available; ProQuest Natural Science Journals New Platform - Available from 1998 until 2007 Periodical; Journal, magazine, other English; French
Cumberland Council. Auburn Library. Open to the public Periodical; Journal, magazine, other English; French
Macquarie University. Macquarie University Library. Open to the public 992055610802171; QD1 .C285; Vol. 29 (1951)-vol. 33 (1955); vol. 39 (1961)-vol. 83, no. 8 (2005); vol. 83, no. 10 (2005)-vol. 83, no. 12 (2005) Periodical; Journal, magazine, other English; French
NSW Department of Industry. DTIRIS: Electronic Resources Library. Not open to the public V 29 1951 - V 75 1997 Periodical; Journal, magazine, other English; French
Shellharbour City Council. Shellharbour City Library Service. Open to the public Held. Not for ILL. Periodical; Journal, magazine, other English; French
Southern Cross University. University Library Lismore. Open to the public Electronic resource - Check catalogue for holdings Periodical; Journal, magazine, other English; French
State Library of NSW. Open to the public Held; 1951-1991 Periodical; Journal, magazine, other English; French
St Vincent's Hospital (Sydney). Walter McGrath Library. Not open to the public (EbpS)ebs515368; held Periodical; Journal, magazine, other English; French
The University of Sydney. University of Sydney Library. Open to the public .b1156507x; held Periodical; Journal, magazine, other English; French
University of Newcastle. University of Newcastle Library. Open to the public 540.5/9; Vol. 29, no. 1-v. 75, no. 12; Jan. 1951-Dec. 1997 Periodical; Journal, magazine, other English; French
University of New England. Dixson Library. Open to the public 1024-67060; <1024-67060>; P540.5/CAN <1024-67060>; V.29 (1951)- Periodical; Journal, magazine, other English; French
University of Wollongong. University of Wollongong Library. Open to the public Online access. Not available for document delivery Periodical; Journal, magazine, other English; French
Western Sydney University. Campbelltown Campus Library. Open to the public 9919157280001571; HELD; Vol. 62, no. 7 (1984) - v. 74 (1996)[Impf.]. Periodical; Journal, magazine, other English; French
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Department of Agriculture and Fisheries Qld. Dept of Agriculture and Fisheries Qld Research Information Service. Not open to the public STACK; vol.29,no.1-v.31; 1951-1953 Periodical; Journal, magazine, other English; French
James Cook University. Townsville Campus Library. Open to the public 104; <104>; Vol. 29 - v. 74; 1951 - 1996; Incomplete Periodical; Journal, magazine, other English; French
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Flinders University. Flinders University Central Library. Open to the public 9957369701771; 540.5 C21 Periodical; Journal, magazine, other English; French
University of Adelaide. Barr Smith Library. Open to the public 9996397001811; MICROFICHE PER 86; v.60(1982)-v.69(1991) Periodical; Journal, magazine, other English; French
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CAVAL. CARM Centre. May not be open to the public brn.181082; Held; Vol. 52, no. 1 - v. 77; Jan. 1974 - 1999; Inc. Periodical; Journal, magazine, other English; French
Defence Science and Technology Group. DST Group Research Information Services - Melbourne. Not open to the public Serials; Vol. 29-v.68; 1951-1990; incomplete Periodical; Journal, magazine, other English; French
Monash University. Monash University Library. Open to the public 99867301751; 540.5 C212; v. 29 (1951) to v.84 (2006) ; Incomplete ; Includes Indexes; Lacks: v. 52 (1974) ; v. 53, no. 1-6 (1975) ; v. 53, no. 13-24 (1975) ; v.54 (1976) to v. 55 (1977) ; v. 73 (1995) to v. 77 (1999); OS; YOS-SER Periodical; Journal, magazine, other English; French
RMIT University. RMIT University Library. Open to the public 9912892330001341; PER 540 C212; Incomplete. Held in Storage. Request from <a href=http://www.rmit.edu.au/library/dds target=_blank>Document Delivery</a>; v. 51, no. 1 (Jan. 1, 1973)-v. 70, no. 12 (Dec. 1992) Periodical; Journal, magazine, other English; French
The University of Melbourne. The University of Melbourne Library. Open to the public Ch P CANA; v.29-v.84; 1951-2006 Periodical; Journal, magazine, other English; French
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