메뉴 건너뛰기




Volumn 128, Issue 4, 2011, Pages 541-553

Theoretical evaluation of the nature and strength of the F···F intermolecular interactions present in fluorinated hydrocarbons

Author keywords

AIM; C F F intermolecular interactions; C2F4; C6F6; CCSD(T); CF4; CH2F2; CH3F; CHF3; MP2; SAPT calculations

Indexed keywords


EID: 79952188345     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-010-0830-7     Document Type: Article
Times cited : (56)

References (27)
  • 2
    • 0034733576 scopus 로고    scopus 로고
    • Fractional quantum hall effect in organic molecular semiconductors
    • Schön JH, Kloc Ch, Batlogg B (2000) Fractional quantum hall effect in organic molecular semiconductors. Science 288: 2338-2340.
    • (2000) Science , vol.288 , pp. 2338-2340
    • Schön, J.H.1    Kloc, C.2    Batlogg, B.3
  • 6
    • 7044274681 scopus 로고    scopus 로고
    • Crystal and molecular structures and experimentally determined charge densities of fluorinated ethenes
    • Lentz D, Bach A, Buschmann J, Luger P, Messerschmidt M (2004) Crystal and molecular structures and experimentally determined charge densities of fluorinated ethenes. Chem Eur J 10: 5059-5066.
    • (2004) Chem Eur J , vol.10 , pp. 5059-5066
    • Lentz, D.1    Bach, A.2    Buschmann, J.3    Luger, P.4    Messerschmidt, M.5
  • 7
    • 14644411793 scopus 로고    scopus 로고
    • Fluorine in crystal engineering-the little atom that could
    • Reichenbächer K, Süss HI, Hulliger J (2005) Fluorine in crystal engineering-the little atom that could. Chem Soc Rev 34: 22-30.
    • (2005) Chem Soc Rev , vol.34 , pp. 22-30
    • Reichenbächer, K.1    Süss, H.I.2    Hulliger, J.3
  • 8
    • 0024828273 scopus 로고
    • The nature of halogen···halogen interactions: are short halogen contacts due to specific attractive forces or due to close packing of nonspherical atoms?
    • Desiraju GR, Parthasarathy R (1989) The nature of halogen···halogen interactions: are short halogen contacts due to specific attractive forces or due to close packing of nonspherical atoms? J Am Chem Soc 111: 8725-8726.
    • (1989) J Am Chem Soc , vol.111 , pp. 8725-8726
    • Desiraju, G.R.1    Parthasarathy, R.2
  • 9
    • 33646942143 scopus 로고    scopus 로고
    • Organic fluorine as crystal engineering tool: evidence from packing features in fluorine substituted isoquinolines
    • Choudhury AR, Row TNG (2006) Organic fluorine as crystal engineering tool: evidence from packing features in fluorine substituted isoquinolines. CrystEngComm 8: 265-274.
    • (2006) CrystEngComm , vol.8 , pp. 265-274
    • Choudhury, A.R.1    Row, T.N.G.2
  • 10
    • 0035795769 scopus 로고    scopus 로고
    • Weak interactions involving organic fluorine: analysis of structural motifs in Flunazirine and Haloperidol
    • Prasanna MD, Guru Row TN (2001) Weak interactions involving organic fluorine: analysis of structural motifs in Flunazirine and Haloperidol. J Mol Struct 562: 55-61.
    • (2001) J Mol Struct , vol.562 , pp. 55-61
    • Prasanna, M.D.1    Guru Row, T.N.2
  • 11
    • 3543142588 scopus 로고    scopus 로고
    • Fluorine-fluorine interactions: NMR and AIM analysis
    • Alkorta I, Elguero J (2004) Fluorine-fluorine interactions: NMR and AIM analysis. Struct Chem 15: 117-120.
    • (2004) Struct Chem , vol.15 , pp. 117-120
    • Alkorta, I.1    Elguero, J.2
  • 13
    • 41649083956 scopus 로고    scopus 로고
    • On the hydrogen bond nature of the C-HF interactions in molecular crystals. An exhaustive investigation combining a crystallographic database search and ab initio theoretical calculations
    • D'Oria E, Novoa JJ (2008) On the hydrogen bond nature of the C-HF interactions in molecular crystals. An exhaustive investigation combining a crystallographic database search and ab initio theoretical calculations. CrystEngComm 10: 423-436.
    • (2008) CrystEngComm , vol.10 , pp. 423-436
    • D'Oria, E.1    Novoa, J.J.2
  • 14
    • 33646942143 scopus 로고    scopus 로고
    • Organic fluorine as crystal engineering tool: evidence from packing features in fluorine substituted isoquinolines
    • Choudhury AR, Row TNG (2006) Organic fluorine as crystal engineering tool: evidence from packing features in fluorine substituted isoquinolines. CrystEngComm 8: 265-274.
    • (2006) CrystEngComm , vol.8 , pp. 265-274
    • Choudhury, A.R.1    Row, T.N.G.2
  • 16
    • 84890021933 scopus 로고
    • Calculation of small molecular interactions by differences of separate total energies. Some procedures with reduced errors
    • Boys SF, Bernardi F (1970) Calculation of small molecular interactions by differences of separate total energies. Some procedures with reduced errors. Mol Phys 19: 553-566.
    • (1970) Mol Phys , vol.19 , pp. 553-566
    • Boys, S.F.1    Bernardi, F.2
  • 18
    • 4243768822 scopus 로고
    • A numerical evaluation of the counterpoise method on hydrogen-bond complexes using near complete basis-sets
    • Novoa JJ, Planas M, Whangbo MH (1994) A numerical evaluation of the counterpoise method on hydrogen-bond complexes using near complete basis-sets. Chem Phys Let 225: 240-246.
    • (1994) Chem Phys Let , vol.225 , pp. 240-246
    • Novoa, J.J.1    Planas, M.2    Whangbo, M.H.3
  • 19
    • 3843146349 scopus 로고
    • Gaussian-basis sets for use in correlated molecular calculations. 3. The atoms aluminum through argon
    • Woon DE, Dunning TH (1993) Gaussian-basis sets for use in correlated molecular calculations. 3. The atoms aluminum through argon. J Chem Phys 98: 1358-1371.
    • (1993) J Chem Phys , vol.98 , pp. 1358-1371
    • Woon, D.E.1    Dunning, T.H.2
  • 20
    • 84986513726 scopus 로고
    • Calculation of the average properties of atom in molecules. 2
    • Biegler-Konig FW, Bader RFW, Tang TH (1982) Calculation of the average properties of atom in molecules. 2. J Comput Chem 3: 317-328.
    • (1982) J Comput Chem , vol.3 , pp. 317-328
    • Biegler-Konig, F.W.1    Bader, R.F.W.2    Tang, T.H.3
  • 21
    • 0001312393 scopus 로고
    • Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes
    • Jeziorski B, Moszynski R, Szalewicz K (1994) Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes. Chem Rev 94: 1887-1930.
    • (1994) Chem Rev , vol.94 , pp. 1887-1930
    • Jeziorski, B.1    Moszynski, R.2    Szalewicz, K.3
  • 23
    • 0001752768 scopus 로고    scopus 로고
    • The Cambridge structural database: a quarter of a million crystal structures and rising
    • Allen FH (2002) The Cambridge structural database: a quarter of a million crystal structures and rising. Acta Cryst B 58: 380-388.
    • (2002) Acta Cryst B , vol.58 , pp. 380-388
    • Allen, F.H.1
  • 24
    • 0032549195 scopus 로고    scopus 로고
    • Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
    • Espinosa E, Molins E, Lecomte C (1998) Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities. Chem Phys Lett 285: 170-173.
    • (1998) Chem Phys Lett , vol.285 , pp. 170-173
    • Espinosa, E.1    Molins, E.2    Lecomte, C.3
  • 25
    • 77149150315 scopus 로고    scopus 로고
    • Universal features of the electron density distribution in hydrogen-bonding regions: a comprehensive study involving H center dot center dot center dot X (X = H, C, N, O, F, S, Cl, pi) interactions
    • Mata I, Alkorta I, Molins E, Espinosa E (2010) Universal features of the electron density distribution in hydrogen-bonding regions: a comprehensive study involving H center dot center dot center dot X (X = H, C, N, O, F, S, Cl, pi) interactions. Chem Eur J 16: 2442-2452.
    • (2010) Chem Eur J , vol.16 , pp. 2442-2452
    • Mata, I.1    Alkorta, I.2    Molins, E.3    Espinosa, E.4
  • 26
    • 84924068450 scopus 로고
    • The anisotropy of the Cl-Cl pair potential as shown by the crystal-structure-evidence for intermolecular bonding or lone pair effects
    • Price SL, Stone AJ (1982) The anisotropy of the Cl-Cl pair potential as shown by the crystal-structure-evidence for intermolecular bonding or lone pair effects. Mol Phys 47: 1457-1470.
    • (1982) Mol Phys , vol.47 , pp. 1457-1470
    • Price, S.L.1    Stone, A.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.