Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 108, 2010 - Issue 7-9: A Special Issue on Spectroscopy and Dynamics in Honour of Richard N. Zare
85
Views
2
CrossRef citations to date
0
Altmetric
Invited Articles

Double proton transfer in the and states of the tropolone • HF complex

, &
Pages 1171-1190 | Received 15 Nov 2009, Accepted 05 Feb 2010, Published online: 21 Apr 2010

References

  • Amabilino , DB and Stoddart , JF . 1995 . Chem. Rev. , 95 ( 8 ) : 2725 L. Brunsveld, B.J.B. Folmer, E.W. Meijer and R.P. Sijbesma, Chem. Rev. 101 (12), 4071 (2001); G.R. Desiraju, Acc. Chem. Res. 29 (9), 441 (1996).
  • Philp , D and Stoddart , JF . 1996 . Angew. Chem. Int. Ed. , 35 ( 11 ) : 1154 H.-J. Schneider, Angew. Chem. Int. Ed. 30 (11), 1417 (1991).
  • Neidle , S . 2002 . Nucleic Acid Structure and Recognition , Oxford : Oxford University Press . J.W. Saenger, Principles of Nucleic Acid Structure, 2nd ed. (Springer, Berlin, 1988)
  • Crick , FHC and Watson , JD . 1954 . Proc. R. Soc. London, Ser. A , 223 ( 1152 ) : 80 J.D. Watson and F.H.C. Crick, Nature 171 (4356), 737 (1953).
  • Smedarchina , Z , Siebrand , W and Fernández-Ramos , A . 2007 . Hydrogen-Transfer Reactions , Edited by: Hynes , JT , Klinman , JP , Limbach , H-H and Schowen , RL . Weinheim : Wiley–VCH . vol. 2, Chap. 29, p. 895
  • Schweiger , S , Hartke , B and Rauhut , G . 2005 . Phys. Chem. Chem. Phys. , 7 : 493 S. Schweiger and G. Rauhut, J. Phys. Chem. A 107 (45), 9668 (2003); H.F. von Horsten, G. Rauhut and B. Hartke, J. Phys. Chem. A 110 (48), 13014 (2006)
  • Tautermann , CS , Loferer , MJ , Voegele , AF and Liedl , KR . 2004 . J. Chem. Phys. , 120 ( 24 ) : 11650
  • Burns , LA , Murdock , D and Vaccaro , PH . 2006 . J. Chem. Phys. , 124 ( 20 ) : 204307
  • Burns , LA , Murdock , D and Vaccaro , PH . 2009 . J. Chem. Phys. , 130 ( 14 ) : 144304
  • Sekiya , H , Hamabe , H , Ujita , H , Nakano , N and Nishimura , Y . 1995 . J. Chem. Phys. , 103 ( 10 ) : 3895 H. Sekiya, T. Nakajima, H. Ujita, T. Tsuji, S. Ito and Y. Nishimura, Chem. Phys. Lett. 215 (5), 499 (1993).
  • Sinha , HK , MacKenzie , VJ and Steer , RP . 1996 . Chem. Phys. , 213 ( 4 ) : 397 (1–3), H.K. Sinha and R.P. Steer, Chem. Phys. Lett. 241, 328 (1995).
  • Frost , RK , Hagemeister , FC , Arrington , CA , Scleppenbach , D , Zwier , TS and Jordan , KD . 1996 . J. Chem. Phys. , 105 ( 7 ) : 2605 H. Sekiya, H. Hamabe, H. Ujita, N. Nakano and Y. Nishimura, Chem. Phys. Lett. 255 (4–6), 437 (1996).
  • Mitsuzuka , A , Fujii , A , Ebata , T and Mikami , N . 1996 . J. Chem. Phys. , 105 ( 7 ) : 2618 Y. Tomioka, M. Ito and N. Mikami, J. Phys. Chem. 87 (22), 4401 (1983).
  • Iwahashi , K , Yamamoto , N , Fukuchi , T , Furusawa , J and Sekiya , H . 2001 . Chem. Phys. , 270 ( 2 ) : 333
  • MacKenzie , VJ , Zgierski , MZ and Steer , RP . 1999 . J. Phys. Chem. A , 103 ( 42 ) : 8389
  • Hagemeister , FC , Arrington , CA , Giles , BJ , Quimpo , B , Zhang , L and Zwier , TS . 1999 . Cavity Ring-Down Spectroscopy–An Ultratrace-Absorption Measurement Technique , Edited by: Busch , KS and Busch , MA . Washington, DC : American Chemical Society . Chap. 14, p. 210
  • De la Vega , JR . 1982 . Acc. Chem. Res. , 15 ( 6 ) : 185
  • Pei , K , Wang , D and Zheng , X . 2007 . J. Mol. Struct. , 805 ( 1–3 ) : 33
  • Bunker , PR and Jensen , P . Molecular Symmetry and Spectroscopy, 2nd ed. (NRC Research Press, Ottawa, 1998).
  • Bartlett , RJ . 1995 . Modern Electronic Structure Theory , Edited by: Yarkony , DR . 1047 Singapore : World Scientific . T.D. Crawford and H.F. Schaefer, in Reviews in Computational Chemistry, edited by K.B. Lipkowitz and D.B. Boyd (VCH, New York, 2000), p. 33; T.J. Lee and G.E. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S.R. Langhoff (Kluwer Academic, Dordrecht, 1995), p. 47
  • Frisch , MJ , Trucks , GW , Schlegel , HB , Scuseria , GE , Robb , MA , Cheeseman , JR and Montgomery , JA . Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian 03, Revision C.02 and Gaussian Development Version, Revision D.02 Gaussian Inc., Wallingford, CT 2004
  • Stanton , JF , Gauss , J , Watts , JD , Szalay , PG and Bartlett , RJ . with contributions from A.A. Auer, D.B. Bernholdt, O. Christiansen, M.E. Harding, M. Herkert, O. Heun, C. Huber, D. Jonsson, J. Jusélius, W.J. Lauderdale, T. Metzroth, K. Ruud, F. Schiffmann, A. Tajti and the integral packages MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), and ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, and J. Olsen). See also J.F. Stanton, J. Gauss, J.D. Watts, W.J. Lauderdale, R.J. Bartlett Int. J. Quantum Chem. Symp. 26 (1992), 879. Current version see http://www.aces2.de., Mainz–Austin–Budapest ACES II.
  • Schmidt , MW , Baldridge , KK , Boatz , JA , Elbert , ST , Gordon , MS , Jensen , JH , Koseki , S , Matsunaga , N , Nguyen , KA , Su , SJ , Windus , TL , Dupuis , M and Montgomery , JA Jr . 1993 . J. Comput. Chem. , 14 ( 11 ) : 1347
  • Becke , AD and Chem. , J . 1993 . Phys. , 98 ( 7 ) : 5648 C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (2), 785 (1988).
  • Hartree , DR . 1928 . Math. Proc. Cambridge Philos. Soc. , 24 ( 1 ) : 89 V. Fock, Z. Phys. A: Hadrons Nucl. 61 (1/2), 126 (1930).
  • Møller , C and Plesset , MS . 1934 . Phys. Rev. , 46 ( 7 ) : 618
  • Čížek , J and Chem. , J . 1966 . Phys. , 45 ( 11 ) : 4256 G.D Purvis III and R.J. Bartlett, J. Chem. Phys. 76 (4), 1910 (1982).
  • Raghavachari , K , Trucks , GW , Pople , JA and Head-Gordon , M . 1989 . Chem. Phys. Lett. , 157 ( 6 ) : 479
  • Casida , ME . 1995 . Recent Advances in Density Functional Methods, Part 1 , Edited by: Chong , DP . 155 Singapore : World Scientific .
  • Foresman , JB , Head-Gordon , M , Pople , JA and Frisch , MJ . 1992 . J. Phys. Chem. , 96 ( 1 ) : 135
  • Stanton , JF and Bartlett , RJ . 1993 . J. Chem. Phys. , 98 ( 9 ) : 7029
  • Stanton , JF and Chem. , J . 1993 . Phys. , 99 ( 11 ) : 8840 J.F. Stanton and J. Gauss, J. Chem. Phys. 100 (6), 4695 (1994).
  • Moran , D , Simmonett , AC , Leach , FE III , Allen , WD , Schleyer , PvR and Schaefer III , HF . 2006 . J. Am. Chem. Soc. , 128 ( 29 ) : 9342
  • Dunning , TH Jr . 1989 . J. Chem. Phys. , 90 ( 2 ) : 1007
  • Kendall , RA , Dunning , TH Jr and Harrison , RJ . 1992 . J. Chem. Phys. , 96 ( 9 ) : 6796
  • Piecuch , P , Kucharski , SA , Kowalski , K and Musiał , M . 2002 . Comp. Phys. Commun. , 149 ( 2 ) : 71 K. Kowalski and P. Piecuch, J. Chem. Phys. 120 (4), 1715 (2004); M. Włoch, J. Gour, K. Kowalski and P. Piecuch, J. Chem. Phys. 122 (21), 214107 (2005).
  • Dennington , R II , Keith , T , Millam , J , Eppinnett , K , Hovell , WL and Gilliland , R . 2003 . GaussView , KS : Semichem Inc., Shawnee Mission .
  • Flükiger , P , Lüthi , HP , Portmann , S and Weber , J . 2000 . Molekel (Swiss Center for Scientific Computing, Manno, 2000–2002) . Chimia , 54 ( 12 ) : 766 S. Portmann and H.P. Lüthi.
  • Pettersen , EF , Goddard , TD , Huang , CC , Couch , GS , Greenblatt , DM , Meng , EC and Ferrin , TE . 2004 . J. Comput. Chem. , 25 ( 13 ) : 1605
  • Decomposition of MP4 energies reveals an unbalanced SDQ:T correction ratio of 1 : 5, a finding associated with ‘class B’ behavior of the MPn series.
  • Cremer , D and He , Z . 1996 . J. Phys. Chem. , 100 ( 15 ) : 6173
  • See the Supplementary Material for Tables S1 and S2, elaborating structural information optimized at each ground-state stationary point by HF, DFT (B3LYP), MP2, CCSD, and CCSD(T) methods; Tables S3 through S7, containing structural information optimized at each excited-state stationary point by CIS, TDDFT (B3LYP), and EOM–CCSD methods; Figure S1 (S2), depicting the DPT reaction site predicted by ground-state (excited-state) quantum chemical schemes; Figure S3, highlighting the primary orbitals involved in the π* ← π excitation; and Figure S4 (S5), illustrating the normal coordinate vectors for each of the 45 vibrational modes emerging from CCSD/[aug]-cc-pVDZ (EOM–CCSD/[aug]-cc-pVDZ) force-field analyses of the equilibrium framework for ( ) TrOH · HF.
  • Bracamonte , AE and Vaccaro , PH . 2004 . J. Chem. Phys. , 120 ( 10 ) : 4638
  • Stanton , JF , Gauss , J , Ishikawa , N and Head-Gordon , M . 1995 . J. Chem. Phys. , 103 ( 10 ) : 4160
  • Wiberg , KB , Wang , Y-G , de Oliveira , AE , Perera , SA and Vaccaro , PH . 2005 . J. Phys. Chem. A , 109 ( 3 ) : 466
  • Gwaltney , SR and Bartlett , RJ . 1999 . J. Chem. Phys. , 110 ( 1 ) : 62
  • Özkan , İ . 1990 . J. Mol. Spectrosc. , 139 ( 1 ) : 147
  • Unless otherwise stated, harmonic frequencies follow from CCSD/[aug]-cc-pVDZ and EOM–CCSD/[aug]-cc-pVDZ force-field analyses performed respectively on the PL and APL global minimum configurations of the and potential surfaces.
  • Murdock , D , Burns , LA and Vaccaro , PH . 2009 . J. Phys. Chem. A , 113 ( 47 ) : 13184
  • Pauling , L . The Nature of the Chemical Bond (Cornell University Press, 1960).
  • The suitability of utilizing single-reference CC methods for geometries afield of the ground-state minimum can be justified by examination of the T1 diagnostic with CCSD/aug-cc-pVDZ optimizations of the PL (TS) structure yielding a value of 0.016 (0.017).
  • Takada , S and Nakamura , H . 2005 . J. Chem. Phys. , 102 : 054315 (10), 3977 (1995); J.J. Paz, M. Moreno and J.M. Lluch, J. Chem. Phys. 103 (1), 353 (1995); Z. Smedarchina, W. Siebrand and M.Z. Zgierski, J. Chem. Phys. 104 (4), 1203 (1996); K. Giese and O. Kühn, J. Chem. Phys. 123; M.J. Wójcik, Ł. Boda and M. Boczar, J. Chem. Phys. 130 (16), 164306 (2009)
  • Frost , RK , Hagemeister , FC , Arrington , CA , Zwier , TS and Jordan , KD . 1996 . J. Chem. Phys. , 105 ( 7 ) : 2595 R.L. Redington, T.E. Redington and R.L. Sams, J. Phys. Chem. A 110 (31), 9633 (2006); R.L. Redington, T.E. Redington and R.L. Sams, J. Phys. Chem. A 112 (7), 1480 (2008); R.L. Redington and R.L. Sams, J. Phys. Chem. A 106 (33), 7494 (2002); H. Sekiya, Y. Nagashima and Y. Nishimura, J. Chem. Phys. 92 (10), 5761 (1990).
  • Murdock , D , Burns , LA and Vaccaro , PH . 2007 . J. Chem. Phys. , 127 ( 8 ) : 081101

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.