2003-06-01, English, Article, Journal or magazine article edition: C-H ... H-C interactions in organoammonium tetraphenylborates: another look at dihydrogen bonds.(Author Abstract) Robertson, Katherine N.; Knop, Osvald; Cameron, T. Stanley

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

Edition details

Title
  • C-H ... H-C interactions in organoammonium tetraphenylborates: another look at dihydrogen bonds.(Author Abstract)
Also Titled
  • C-H ... H-C interactions in organoammonium tetraphenylborates: another look at dihydrogen bonds.
Appears In
  • Canadian Journal of Chemistry, v.81, no.6, 2003 June, p.727(17) (ISSN: 0008-4042)
Author
  • Robertson, Katherine N.
  • Knop, Osvald
  • Cameron, T. Stanley
Published
  • NRC Research Press, 2003 June
Physical Description
  • Author Abstract
  • Magazine/​Journal article
Subjects
Target Audience
  • Academic
Summary
  • The crystal structures of the tetraphenylborates of the dabco[H.sup.+], guanidinium (MeCN solvate), and biguanidiniun cations are shown to contain a variety of C-H ... H-C dihydrogen (DB) bonds of nominally zero polarity, as well as a variety of N-H ... N, C-H ... N, N-H ... Ph, and C-H ... Ph hydrogen (HB) bonds. These intermolecular bonds have been characterized topologically after multipole refinement of the structures. The coexistence of the DBs and HBs in each of the structures makes it possible to establish their relative strength hierarchy. It also illustrates the importance of the DBs in satisfying the tendency of these structures to maximize the total intermolecular bonding engagement. To compare the above DBs with other DBs, the results of an extensive set of MP2/​6-31G(d,p) calculations (supplied by I. Alkorta) were analyzed for reference correlations between the bond-critical parameters. Thus, for an X-H ... H-Y bond, the difference [Delta][epsilon][(H).sub.m] between the Mulliken charges on the H atoms in the uncomplexed X-H and H-Y components correlates quite well with the X-H ... H-Y parameters and can be used for predicting the topological strength of an X-H ... H-Y bond. The use of the difference [Delta][epsilon][(H).sub.c] in the bond does not appear to change the correlation significantly; closer correlations are observed when the amount of charge transferred on formation of the H ... H bond is used instead of [Delta][epsilon][(H).sub.m] or [Delta][epsilon][(H).sub.c]. Bonding interactions are obtained even between like or symmetry-related H atoms as a consequence of induced-dipole interactions, which accounts for the existence of the above intermolecular C-H ... H-C bonds with d(H ... H) =​ 2.18-2.57 [Angstrom] electron density at the bond-critical point of [Tilde]0.05-0.08 e/​[Angstrom .sup.3], and a rough estimate of the H ... H binding energy of [Tilde]1-5 kcal/​mol. Examination of the bond-critical parameters of X-H ... H-Y bonds also suggests a criterion of stability of these bonds with respect to the transition from non-shared (closed-shell) X-H ... H-Y interaction to covalent (shared-shell) X ... H-H ... Y interaction. This transition appears to be discontinuous. Key words: bond-critical parameters, bond topology, dihydrogen bonds, hydrogen bonds, organoammonium tetraphenylborates.
Terms of Use
  • COPYRIGHT 2003 NRC Research Press
Language
  • English
Database
  • Gale Academic OneFile
  • Gale General OneFile
  • Gale Expanded Academic
Identifier
  • 109178895

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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
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
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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
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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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
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
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