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Volumn 114, Issue 27, 2010, Pages 7423-7430

Dynamic behaviors of interactions: Application of normal coordinates of internal vibrations to AIM dual functional analysis

Author keywords

[No Author keywords available]

Indexed keywords

BOND CRITICAL POINTS; CHARGE TRANSFER INTERACTION; DYNAMIC BEHAVIORS; DYNAMIC NATURE; INTERNAL VIBRATION; NORMAL COORDINATE; OPTIMIZATION METHOD;

EID: 77954435004     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp104278j     Document Type: Article
Times cited : (45)

References (64)
  • 1
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    • Bader, R. F. W., Ed.; Oxford University Press: Oxford, UK
    • Atoms in Molecules: A Quantum Theory: Bader, R. F. W., Ed.; Oxford University Press: Oxford, UK, 1990.
    • (1990) Atoms in Molecules: A Quantum Theory
  • 17
    • 77954443850 scopus 로고    scopus 로고
    • note
    • c) - B ].
  • 19
    • 77954433284 scopus 로고    scopus 로고
    • See also the original report
    • See also the original report
  • 26
    • 77954441027 scopus 로고    scopus 로고
    • 4th ed.; Atkins, P. W.; Friedman, R. S., Eds.; Oxford University Press: Oxford, UK, Ch. 10
    • Molecular Quantum Mechanics, 4th ed.; Atkins, P. W.; Friedman, R. S., Eds.; Oxford University Press: Oxford, UK, 2005; Ch. 10.
    • (2005) Molecular Quantum Mechanics
  • 29
    • 77954433149 scopus 로고    scopus 로고
    • For example
    • For example
  • 33
    • 77954442280 scopus 로고    scopus 로고
    • For van der Waals interactions, see
    • For van der Waals interactions, see
  • 36
    • 0003840283 scopus 로고    scopus 로고
    • Scheiner, S., Ed.; Oxford University Press: New York
    • Hydrogen Bonding×A Theoretical Perspective; Scheiner, S., Ed.; Oxford University Press: New York, 1997.
    • (1997) Hydrogen Bonding×A Theoretical Perspective
  • 37
    • 0003362197 scopus 로고    scopus 로고
    • The weak hydrogen bond in structural chemistry and biology
    • Desiraju, G. R.; Steiner, T., Eds.; Oxford University Press: New York
    • The Weak Hydrogen Bond in Structural Chemistry and Biology; International Union of Crystallography Monographs on Crystallography; Desiraju, G. R.; Steiner, T., Eds.; Oxford University Press: New York, 1999.
    • (1999) International Union of Crystallography Monographs on Crystallography
  • 47
    • 77954443717 scopus 로고    scopus 로고
    • note
    • c) = 0. See refs 10 and 11.
  • 52
    • 77954455146 scopus 로고    scopus 로고
    • note
    • Calculations can also be performed at the density functional theory (DFT) level of the Becke three parameter hybrid functionals with the Lee-Yang-Parr correlation functional (B3LYP), if the level is more suitable. (29)
  • 53
    • 77954446889 scopus 로고    scopus 로고
    • note
    • For the m×n matrix representation, m corresponds to the number of atoms and n (= 3) to the x, y, and z components of the space.
  • 54
    • 77954441448 scopus 로고    scopus 로고
    • note
    • o (±5.73°) would be too large as the perturbations for angles.
  • 55
    • 77954431197 scopus 로고    scopus 로고
    • note
    • It is achieved by changing the corresponding parameters in Gaussian 03 from the default values to print out the normal coordinates of five digits for the purpose.
  • 56
    • 77954450493 scopus 로고    scopus 로고
    • note
    • The AIM2000 program (Version 2.0) is employed to analyze and visualize atoms-in-molecules
  • 58
    • 0004286484 scopus 로고    scopus 로고
    • Akiba, K.-y., Ed.; Wiley-VCH: New York
    • Chemistry of Hypervalent Compounds: Akiba, K.-y., Ed.; Wiley-VCH: New York, 1999.
    • (1999) Chemistry of Hypervalent Compounds
  • 60
    • 77954436234 scopus 로고    scopus 로고
    • note
    • p for the major bonds are substantially controlled by the characters of the local bonds in question: The influence from the behaviors of the minor bonds would not be so severe for usual cases.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.