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Volumn 128, Issue 45, 2006, Pages 14728-14734

Atoms-in-molecules study of intra- and intermolecular bonding in the pentaerythritol tetranitrate crystal

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CRYSTAL STRUCTURE; MOLECULAR DYNAMICS; QUANTUM THEORY; X RAY DIFFRACTION;

EID: 33751010192     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0658620     Document Type: Article
Times cited : (122)

References (57)
  • 12
    • 33751016611 scopus 로고    scopus 로고
    • note
    • 50 = 291 cm (ref 11).
  • 14
    • 0003241578 scopus 로고
    • The International Series of Monographs of Chemistry; Halpen, J., Green, M. L. H., Eds.; Oxford: Clarendon Press; Oxford
    • Bader, R. F. W. Atoms in Molecules: A Quantum Theory; The International Series of Monographs of Chemistry; Halpen, J., Green, M. L. H., Eds.; Oxford: Clarendon Press; Oxford, 1990; pp 1-438.
    • (1990) Atoms in Molecules: A Quantum Theory , pp. 1-438
    • Bader, R.F.W.1
  • 15
    • 33751015999 scopus 로고    scopus 로고
    • note
    • Siemens, SAINT. Program to Integrate and Reduce Raw Crystallographic Area Detector Data 1996.
  • 22
    • 0004150157 scopus 로고    scopus 로고
    • An Integrated System for Solving, Refining and Displaying Crystal Structures from Diffraction Data; University of Göttingen: Germany
    • Sheldrick, G. M. SHELXTL, Vers. 6.14: An Integrated System for Solving, Refining and Displaying Crystal Structures from Diffraction Data; University of Göttingen: Germany, 2000.
    • (2000) SHELXTL, Vers. 6.14
    • Sheldrick, G.M.1
  • 24
    • 33750987874 scopus 로고    scopus 로고
    • Russia/CI,: Nagoya, modified version of the programs MOLLY (ref 22) and MOLDOS97/MOLLY PC-DOS, version 01; Protas, J., Ed.; University Henri-Poincare-Nancy I: Nancy
    • Stash, A. I. Proc. for the 28th ISTC Japan Workshop on Frotiers of X-ray Diffraction Technologies, Russia/CI,: Nagoya, 2003; pp 147153, modified version of the programs MOLLY (ref 22) and MOLDOS97/MOLLY PC-DOS, version 01; Protas, J., Ed.; University Henri-Poincare-Nancy I: Nancy, 1997.
    • (1997) Proc. for the 28th ISTC Japan Workshop on Frotiers of X-Ray Diffraction Technologies , pp. 147153
    • Stash, A.I.1
  • 28
    • 33750970254 scopus 로고    scopus 로고
    • note
    • Experimental intensity of the strongest (201) reflection was underestimated by 4.4% due to a very light "bleeding" even at 15′ exposure time.
  • 32
    • 33750991022 scopus 로고    scopus 로고
    • note
    • Only multipole model parameters have been refined for the theoretical data.
  • 33
    • 33750973019 scopus 로고    scopus 로고
    • note
    • Based on the position of the (3,+3) critical points in the Laplacian, theoretical case.
  • 34
    • 33750974725 scopus 로고    scopus 로고
    • note
    • 2]; 1,3,4-trinitro-7,8-diazapentalene [TNDAP]; ammonium dinitramide [ADN]; 2,4,6,8,10,12-hexanitrohexaaza-isowurtzitane [HNIW or CL-20]; Pentaerythritol tetranitrate [PETN].
  • 43
    • 33750999567 scopus 로고
    • and the virial theorem (ref 14) demonstrate the same tendency
    • We assume that the "strength" of the bond is directly proportional to the electron density value at the bond critical point; the approximate values of the total electronic energy, calculated using the kinetic energy expansion (Kirzhnits, D. A. Sov. Phys. JETP 1957, 5, 64-71) and the virial theorem (ref 14) demonstrate the same tendency.
    • (1957) JETP , vol.5 , pp. 64-71
  • 53
    • 33750990172 scopus 로고    scopus 로고
    • Personal communication
    • Bader, R. F. W. Personal communication, 2006.
    • (2006)
    • Bader, R.F.W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.