메뉴 건너뛰기




Volumn 17, Issue 11, 2011, Pages 2907-2918

Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: Ab initio and QTAIM studies

Author keywords

Density difference of molecular formation; Hydrogen bond; Lithium bond; QTAIM study

Indexed keywords

FURAN; HALIDE; HYDROGEN; LITHIUM; THIOPHENE;

EID: 80255127346     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-0987-6     Document Type: Article
Times cited : (24)

References (62)
  • 2
    • 4243661738 scopus 로고
    • 10.1016/0371-1951(59)80229-0
    • DN Shigorin 1959 Spectrochim Acta 14 169 179 10.1016/0371-1951(59)80229-0
    • (1959) Spectrochim Acta , vol.14 , pp. 169-179
    • Shigorin, D.N.1
  • 3
    • 0042590011 scopus 로고
    • 10.1021/ja00708a007 1:CAS:528:DyaE3cXhtVeqtro%3D
    • PA Kollman JF Liebman LC Allen 1970 J Am Chem Soc 92 1142 1150 10.1021/ja00708a007 1:CAS:528:DyaE3cXhtVeqtro%3D
    • (1970) J Am Chem Soc , vol.92 , pp. 1142-1150
    • Kollman, P.A.1    Liebman, J.F.2    Allen, L.C.3
  • 4
    • 0000475186 scopus 로고
    • 10.1021/j100573a015 1:CAS:528:DyaE2MXhtlWntbc%3D
    • BS Ault GC Pimentel 1975 J Phys Chem 79 621 626 10.1021/j100573a015 1:CAS:528:DyaE2MXhtlWntbc%3D
    • (1975) J Phys Chem , vol.79 , pp. 621-626
    • Ault, B.S.1    Pimentel, G.C.2
  • 5
    • 0000001379 scopus 로고    scopus 로고
    • π-systems as lithium/hydrogen bond acceptors: Some theoretical observations
    • DOI 10.1063/1.477651, PII S0021960698306467
    • SSC Ammal P Venuvanalingam 1998 J Chem Phys 109 9820 9830 10.1063/1.477651 1:CAS:528:DyaK1cXnsVKqsb4%3D (Pubitemid 128678412)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.22 , pp. 9820-9830
    • Ammal, S.S.C.1    Venuvanalingam, P.2
  • 6
    • 0000241345 scopus 로고    scopus 로고
    • 10.1063/1.474773 1:CAS:528:DyaK2sXlvVens7o%3D
    • SSC Ammal P Venuvanalingam 1997 J Chem Phys 107 4329 4336 10.1063/1.474773 1:CAS:528:DyaK2sXlvVens7o%3D
    • (1997) J Chem Phys , vol.107 , pp. 4329-4336
    • Ammal, S.S.C.1    Venuvanalingam, P.2
  • 9
    • 0000736269 scopus 로고
    • Schleyer PvR
    • 10.1021/cr00104a007 1:CAS:528:DyaK3cXlsFanurY%3D
    • AB Sannigrahi T Kar BG Niyogi P Hobza 1990 Schleyer PvR Chem Rev 90 1061 1076 10.1021/cr00104a007 1:CAS:528:DyaK3cXlsFanurY%3D
    • (1990) Chem Rev , vol.90 , pp. 1061-1076
    • Sannigrahi, A.B.1    Kar, T.2    Niyogi, B.G.3    Hobza, P.4
  • 11
    • 33745878272 scopus 로고    scopus 로고
    • 10.1016/j.chemphys.2006.02.032 1:CAS:528:DC%2BD28XntVWhs78%3D
    • A Vila E Vila RA Mosquera 2006 Chem Phys 326 401 408 10.1016/j.chemphys. 2006.02.032 1:CAS:528:DC%2BD28XntVWhs78%3D
    • (2006) Chem Phys , vol.326 , pp. 401-408
    • Vila, A.1    Vila, E.2    Mosquera, R.A.3
  • 12
    • 0342854451 scopus 로고    scopus 로고
    • Origin and nature of lithium and hydrogen bonds to oxygen, sulfur, and selenium
    • DOI 10.1021/jp001283k
    • SSC Ammal P Venuvanalingam S Paul 2000 J Chem Phys 104 10859 10864 10.1021/jp001283k 1:CAS:528:DC%2BD3cXns1anurg%3D (Pubitemid 32023524)
    • (2000) Journal of Physical Chemistry A , vol.104 , Issue.46 , pp. 10859-10867
    • Salai Cheettu Ammal, S.1    Venuvanalingam, P.2
  • 13
    • 23944450616 scopus 로고    scopus 로고
    • Van der Waals interactions in aromatic systems: Structure and energetics of dimers and trimers of pyridine
    • DOI 10.1002/cphc.200500100
    • M Piacenza S Grimme 2005 Chem Phys Chem 6 1554 1558 10.1002/cphc. 200500100 1:CAS:528:DC%2BD2MXps12ntLo%3D (Pubitemid 41187237)
    • (2005) ChemPhysChem , vol.6 , Issue.8 , pp. 1554-1558
    • Piacenza, M.1    Grimme, S.2
  • 14
    • 77953480956 scopus 로고    scopus 로고
    • 10.1007/s00214-009-0713-y 1:CAS:528:DC%2BC3cXmvFOgtb8%3D
    • M Caffarel A Scemama A Ramírez-Solís 2010 Theor Chem Acc 126 275 287 10.1007/s00214-009-0713-y 1:CAS:528:DC%2BC3cXmvFOgtb8%3D
    • (2010) Theor Chem Acc , vol.126 , pp. 275-287
    • Caffarel, M.1    Scemama, A.2    Ramírez-Solís, A.3
  • 15
    • 0034317690 scopus 로고    scopus 로고
    • Molecular clusters of π-systems: Theoretical studies of structures, spectra, and origin of interaction energies
    • DOI 10.1021/cr990051i
    • KS Kim PJ Tarakeshwar Y Lee 2000 Chem Rev 100 4145 4185 10.1021/cr990051i 1:CAS:528:DC%2BD3cXmslGjtbw%3D (Pubitemid 32067770)
    • (2000) Chemical Reviews , vol.100 , Issue.11 , pp. 4145-4185
    • Kim, K.S.1    Tarakeshwar, P.2    Lee, J.Y.3
  • 18
    • 0004226987 scopus 로고
    • 2 Benjamin Cummings Menlo Park
    • Loudon GM (1988) Organic Chemistry, 2nd edn. Benjamin Cummings, Menlo Park
    • (1988) Organic Chemistry
    • Loudon, G.M.1
  • 19
    • 37049069283 scopus 로고
    • 10.1039/cs9871600467 1:CAS:528:DyaL1cXkt1Oksrg%3D
    • AC Legon DJ Millen 1987 Chem Soc Rev 16 467 498 10.1039/cs9871600467 1:CAS:528:DyaL1cXkt1Oksrg%3D
    • (1987) Chem Soc Rev , vol.16 , pp. 467-498
    • Legon, A.C.1    Millen, D.J.2
  • 20
    • 0033578736 scopus 로고    scopus 로고
    • Prereactive complexes of dihalogens XY with Lewis bases B in the gas phase: A systematic case for the halogen analogue B···XY of the hydrogen bond B···HX
    • DOI 10.1002/(SICI)1521-3773(19990917)38:18<2686::AID-ANIE2686>3.0. CO;2-6
    • AC Legon 1999 Angew Chem Int Ed 38 2686 2714 10.1002/(SICI)1521- 3773(19990917)38:18<2686::AID-ANIE2686>3.0.CO;2-6 (Pubitemid 29462830)
    • (1999) Angewandte Chemie - International Edition , vol.38 , Issue.18 , pp. 2686-2714
    • Legon, A.C.1
  • 22
    • 0000534646 scopus 로고
    • 10.1063/1.445178 1:CAS:528:DyaL3sXhsFajtL4%3D
    • JA Shea SG Kukolich 1983 J Chem Phys 78 3545 3551 10.1063/1.445178 1:CAS:528:DyaL3sXhsFajtL4%3D
    • (1983) J Chem Phys , vol.78 , pp. 3545-3551
    • Shea, J.A.1    Kukolich, S.G.2
  • 23
    • 18544410893 scopus 로고    scopus 로고
    • Are members of the family of hydrogen-bonded complexes formed by furan with the hydrogen halides isostructural? An answer from the rotational spectrum of furan...HBr
    • DOI 10.1063/1.1488920
    • GC Cole AC Legon P Ottaviani 2002 J Chem Phys 117 2790 2799 10.1063/1.1488920 1:CAS:528:DC%2BD38Xls1Slsrs%3D (Pubitemid 34945466)
    • (2002) Journal of Chemical Physics , vol.117 , Issue.6 , pp. 2790
    • Cole, G.C.1    Legon, A.C.2    Ottaviani, P.3
  • 24
    • 0032540788 scopus 로고    scopus 로고
    • 10.1016/S0009-2614(98)00587-9 1:CAS:528:DyaK1cXltVaju7s%3D
    • SA Cooke GK Corlett AC Legon 1998 Chem Phys Lett 291 269 276 10.1016/S0009-2614(98)00587-9 1:CAS:528:DyaK1cXltVaju7s%3D
    • (1998) Chem Phys Lett , vol.291 , pp. 269-276
    • Cooke, S.A.1    Corlett, G.K.2    Legon, A.C.3
  • 27
    • 0000061465 scopus 로고    scopus 로고
    • 10.1016/S0009-2614(98)01200-7 1:CAS:528:DyaK1cXns1Kkt78%3D
    • SA Cooke JH Holloway AC Legon 1998 Chem Phys Lett 298 151 160 10.1016/S0009-2614(98)01200-7 1:CAS:528:DyaK1cXns1Kkt78%3D
    • (1998) Chem Phys Lett , vol.298 , pp. 151-160
    • Cooke, S.A.1    Holloway, J.H.2    Legon, A.C.3
  • 30
    • 0038626673 scopus 로고    scopus 로고
    • Revision D.01. Gaussian Inc, Wallingford, CT
    • Frisch MJ, Trucks GW et al. (2004) Gaussian 03, Revision D.01. Gaussian Inc, Wallingford, CT
    • (2004) Gaussian 03
    • Frisch, M.J.1    Trucks, G.W.2
  • 31
    • 84890021933 scopus 로고
    • 10.1080/00268977000101561 1:CAS:528:DC%2BD2sXht1alt7fM
    • SF Boys F Bernardi 1970 Mol Phys 19 553 566 10.1080/00268977000101561 1:CAS:528:DC%2BD2sXht1alt7fM
    • (1970) Mol Phys , vol.19 , pp. 553-566
    • Boys, S.F.1    Bernardi, F.2
  • 32
    • 0011083499 scopus 로고
    • 10.1021/cr00088a005 1:CAS:528:DyaL1cXmtlOitbw%3D
    • AE Reed LA Curtiss F Weinhold 1988 Chem Rev 88 899 926 10.1021/cr00088a005 1:CAS:528:DyaL1cXmtlOitbw%3D
    • (1988) Chem Rev , vol.88 , pp. 899-926
    • Reed, A.E.1    Curtiss, L.A.2    Weinhold, F.3
  • 33
  • 38
    • 4243272445 scopus 로고    scopus 로고
    • Version 1.0. University of Applied Science, Bielefeld, Germany
    • Biegler-König F (2000) AIM 2000, Version 1.0. University of Applied Science, Bielefeld, Germany
    • (2000) AIM 2000
    • Biegler-König, F.1
  • 46
    • 77954713977 scopus 로고    scopus 로고
    • 10.1021/jp102748b 1:CAS:528:DC%2BC3cXnsFGgsbg%3D
    • RFW Bader 2010 J Phys Chem A 114 7431 7444 10.1021/jp102748b 1:CAS:528:DC%2BC3cXnsFGgsbg%3D
    • (2010) J Phys Chem A , vol.114 , pp. 7431-7444
    • Bader, R.F.W.1
  • 49
    • 66249125018 scopus 로고    scopus 로고
    • 10.1021/jp9010845 1:CAS:528:DC%2BD1MXktlSktbY%3D
    • AD Yau EFC Byrd BM Rice 2009 J Phys Chem A 113 6166 6171 10.1021/jp9010845 1:CAS:528:DC%2BD1MXktlSktbY%3D
    • (2009) J Phys Chem A , vol.113 , pp. 6166-6171
    • Yau, A.D.1    Byrd, E.F.C.2    Rice, B.M.3
  • 51
    • 34248634865 scopus 로고    scopus 로고
    • QTAIM study of the closed-shell interactions in peptide secondary structures: A cluster treatment of oligo- and polyalanines
    • DOI 10.1016/j.cplett.2007.04.044, PII S0009261407004800
    • MV Vener AN Egorova DP Fomin VG Tsirelson 2007 Chem Phys Lett 440 279 285 10.1016/j.cplett.2007.04.044 1:CAS:528:DC%2BD2sXlslOrtLs%3D (Pubitemid 46770667)
    • (2007) Chemical Physics Letters , vol.440 , Issue.4-6 , pp. 279-285
    • Vener, M.V.1    Egorova, A.N.2    Fomin, D.P.3    Tsirelson, V.G.4
  • 53
    • 0036172852 scopus 로고    scopus 로고
    • Spectroscopic and theoretical studies on the monomeric and dimeric forms of methyl pyrrole-2-carboxylate
    • DOI 10.1039/b107536p
    • AT Dubis SJ Grabowski 2002 New J Chem 26 165 169 10.1039/b107536p 1:CAS:528:DC%2BD38XntFCqsw%3D%3D (Pubitemid 34133052)
    • (2002) New Journal of Chemistry , vol.26 , Issue.1 , pp. 165-169
    • Dubis, A.T.1    Grabowski, S.J.2
  • 54
    • 34948860156 scopus 로고    scopus 로고
    • Topological characteristics of electron density distribution in SSXY → XSSY (X or y = F, Cl, Br, I) isomerization reactions
    • DOI 10.1021/jp073455k
    • YL Zeng LP Meng XY Li SJ Zheng 2007 J Phys Chem A 111 9093 9101 10.1021/jp073455k 1:CAS:528:DC%2BD2sXpsFyhsb4%3D (Pubitemid 47522562)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.37 , pp. 9093-9101
    • Zeng, Y.1    Meng, L.2    Li, X.3    Zheng, S.4
  • 56
    • 4043071925 scopus 로고    scopus 로고
    • 10.1021/ic0496121 1:CAS:528:DC%2BD2cXlvFGiu74%3D
    • YL Zeng SJ Zheng LP Meng 2004 Inorg Chem 43 5311 5320 10.1021/ic0496121 1:CAS:528:DC%2BD2cXlvFGiu74%3D
    • (2004) Inorg Chem , vol.43 , pp. 5311-5320
    • Zeng, Y.L.1    Zheng, S.J.2    Meng, L.P.3
  • 57
    • 0042352353 scopus 로고    scopus 로고
    • 10.1002/(SICI)1096-987X(19970715)18:9<1167::AID-JCC5>3.0.CO;2-P 1:CAS:528:DyaK2sXksVKmsLo%3D
    • SJ Zheng LP Meng XH Cai ZF Xu XY Fu 1997 J Comput Chem 18 1167 1174 10.1002/(SICI)1096-987X(19970715)18:9<1167::AID-JCC5>3.0.CO;2-P 1:CAS:528:DyaK2sXksVKmsLo%3D
    • (1997) J Comput Chem , vol.18 , pp. 1167-1174
    • Zheng, S.J.1    Meng, L.P.2    Cai, X.H.3    Xu, Z.F.4    Fu, X.Y.5
  • 58
    • 0037027416 scopus 로고    scopus 로고
    • - (X=F, Cl and Br) complexes: Topological analysis of electron localization function
    • DOI 10.1002/qua.10227, Dedicated to Josef Stanislaw Kawiakowski
    • S Berski Z Latajka 2002 Int J Quantum Chem 90 1108 1120 10.1002/qua.10227 1:CAS:528:DC%2BD38XnslGns7g%3D (Pubitemid 35221223)
    • (2002) International Journal of Quantum Chemistry , vol.90 , Issue.3 , pp. 1108-1120
    • Berski, S.1    Latajka, Z.2
  • 59
    • 31344444913 scopus 로고    scopus 로고
    • Hydrogen bonds: Relation between lengths and electron densities at bond critical points
    • DOI 10.1140/epjd/e2005-00317-0
    • TH Tang E Deretey SJK Jensen IG Csizmadia 2006 Eur Phys J D 37 217 222 10.1140/epjd/e2005-00317-0 1:CAS:528:DC%2BD28XnslOqsA%3D%3D (Pubitemid 43146351)
    • (2006) European Physical Journal D , vol.37 , Issue.2 , pp. 217-222
    • Tang, T.-H.1    Deretey, E.2    Jensen, S.J.K.3    Csizmadia, I.G.4
  • 61
    • 0001180452 scopus 로고    scopus 로고
    • 10.1021/jp953512m 1:CAS:528:DyaK28XjsVSks7o%3D
    • RGA Bone RFW Bader 1996 J Phys Chem 100 10892 10911 10.1021/jp953512m 1:CAS:528:DyaK28XjsVSks7o%3D
    • (1996) J Phys Chem , vol.100 , pp. 10892-10911
    • Bone, R.G.A.1    Bader, R.F.W.2
  • 62
    • 0034669695 scopus 로고    scopus 로고
    • 10.1021/ja0017864 1:CAS:528:DC%2BD3cXns1emt70%3D
    • I Rozas I Alkorta J Elguero 2000 J Am Chem Soc 122 11154 11161 10.1021/ja0017864 1:CAS:528:DC%2BD3cXns1emt70%3D
    • (2000) J Am Chem Soc , vol.122 , pp. 11154-11161
    • Rozas, I.1    Alkorta, I.2    Elguero, J.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.