메뉴 건너뛰기




Volumn 5, Issue 12, 1999, Pages 3689-3697

Strength and directionality of the S⋯S intermolecular interactions present in TTF-based molecular crystals. A combined statistical and Ab initio study

Author keywords

Ab initio calculations; Conducting materials; Crystal engineering; Stacking interactions; S S noncovalent interactions

Indexed keywords

ANISOTROPY; ARTICLE; CRYSTAL STRUCTURE; ELECTRON TRANSPORT; GEOMETRY; MOLECULAR INTERACTION; STRUCTURE ANALYSIS;

EID: 0032762453     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19991203)5:12<3689::AID-CHEM3689>3.0.CO;2-H     Document Type: Article
Times cited : (47)

References (48)
  • 19
    • 0000189651 scopus 로고
    • B3LYP/6-31+G(d,p) refers to a density functional calculation performed using the B3LYP functional and the 6-31+G(d,p) basis set. The B3LYP functional set is a combination of the gradient corrected Becke 3 parameter functional set for the exchange and the LYP for the correlation functional set. See: A. D. Becke, J. Chem. Phys. 1993, 98, 5648; C. Lee, W. Yang, R. G. Parr, Phys. Rev. B, 1988, 37, 785. We used the method/basis convention in the rest of this article.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 20
    • 0345491105 scopus 로고
    • B3LYP/6-31+G(d,p) refers to a density functional calculation performed using the B3LYP functional and the 6-31+G(d,p) basis set. The B3LYP functional set is a combination of the gradient corrected Becke 3 parameter functional set for the exchange and the LYP for the correlation functional set. See: A. D. Becke, J. Chem. Phys. 1993, 98, 5648; C. Lee, W. Yang, R. G. Parr, Phys. Rev. B, 1988, 37, 785. We used the method/basis convention in the rest of this article.
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 23
    • 85034555315 scopus 로고    scopus 로고
    • -1 when the dimer had a charge of +1, that is, it had 0.5 e in each monomer. However, the calculations indicated repulsion when the dimer had a charge of +2 due to the effect of the Coulombic repulsion
    • -1 when the dimer had a charge of +1, that is, it had 0.5 e in each monomer. However, the calculations indicated repulsion when the dimer had a charge of +2 due to the effect of the Coulombic repulsion.
  • 26
    • 85034540830 scopus 로고
    • PhD Thesis, University of Barcelona (Spain)
    • b) M. C. Rovira, PhD Thesis, University of Barcelona (Spain), 1995.
    • (1995)
    • Rovira, M.C.1
  • 32
    • 84890021933 scopus 로고
    • The BSSE was corrected by using the full counterpoise method of Boys and Bernandi: S. F. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553.
    • (1970) Mol. Phys. , vol.19 , pp. 553
    • Boys, S.F.1    Bernardi, F.2
  • 45
    • 0002838895 scopus 로고
    • Computations done with Unichem 4.1
    • I. C. Hayes, A. J. Stone, Mol. Phys. 1984, 53, 83. Computations done with Unichem 4.1.
    • (1984) Mol. Phys. , vol.53 , pp. 83
    • Hayes, I.C.1    Stone, A.J.2
  • 48
    • 85034546093 scopus 로고    scopus 로고
    • note
    • This behavior suggests that the basis set truncation error is similar in all model dimers. This is what one would expect if the main orbitals involved in the interaction were the lone-pair orbitals of the two S atoms, and are mainly atomic-like.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.