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Volumn 13, Issue 1, 2007, Pages 97-100

Theory and experiment in mass spectrometry: A perspective on the relationship between computational modelling and experiment in gas-phase ion chemistry

Author keywords

Computational chemistry; Ion chemistry; Kinetics; Mass spectrometry; Mechanism; Quantum chemistry

Indexed keywords


EID: 34250816162     PISSN: 14690667     EISSN: None     Source Type: Journal    
DOI: 10.1255/ejms.831     Document Type: Article
Times cited : (9)

References (13)
  • 1
    • 34250819455 scopus 로고    scopus 로고
    • Electronic structure of matter-wave functions and density functionals. Nobel Lecture, January 28, 1999
    • doi: 10.1103/RevModPhys.71.1253
    • W. Kohn, "Electronic structure of matter-wave functions and density functionals. Nobel Lecture, January 28, 1999", Prix Nobel 161-185 (1999). doi: 10.1103/RevModPhys.71.1253
    • (1999) Prix Nobel , pp. 161-185
    • Kohn, W.1
  • 2
    • 0033549476 scopus 로고    scopus 로고
    • J.A. Pople, Quantum chemical models (Nobel lecture), Angew. Chem., Int. Ed. Engl. 38(13/14), 1894-1902 (1999). doi: 10.1002/(SICI)1521-3773(19990712)38:13/14〈1894::AID-ANIE1894〉3 .0. CO;2-H
    • J.A. Pople, "Quantum chemical models (Nobel lecture)", Angew. Chem., Int. Ed. Engl. 38(13/14), 1894-1902 (1999). doi: 10.1002/(SICI)1521-3773(19990712)38:13/14〈1894::AID-ANIE1894〉3.0. CO;2-H
  • 3
    • 21244458031 scopus 로고    scopus 로고
    • A.G. Csaszar, G. Czako, T. Furtenbacher, J. Tennyson, V. Szalay, S.V. Shirin, N.F. Zobov and O.L. Polyansky, On equilibrium structures of the water molecule, J. Chem. Phys. 122(21), 214305/1-214305/10 (2005). doi: 10.1063/1.1924506
    • A.G. Csaszar, G. Czako, T. Furtenbacher, J. Tennyson, V. Szalay, S.V. Shirin, N.F. Zobov and O.L. Polyansky, "On equilibrium structures of the water molecule", J. Chem. Phys. 122(21), 214305/1-214305/10 (2005). doi: 10.1063/1.1924506
  • 4
    • 0041401966 scopus 로고
    • Gaussian-2 theory for molecular energies of first- and second-row compounds
    • doi: 10.1063/1.460205
    • L.A. Curtiss, K. Raghavachari, G.W. Trucks and J.A. Pople, "Gaussian-2 theory for molecular energies of first- and second-row compounds", J. Chem. Phys. 94(11), 7221-7230 (1991). doi: 10.1063/1.460205
    • (1991) J. Chem. Phys , vol.94 , Issue.11 , pp. 7221-7230
    • Curtiss, L.A.1    Raghavachari, K.2    Trucks, G.W.3    Pople, J.A.4
  • 5
    • 31344468572 scopus 로고    scopus 로고
    • Nucleophilicity - Periodic Trends and Connection to Basicity
    • doi: 10.1002/chem.200500639
    • E. Uggerud, "Nucleophilicity - Periodic Trends and Connection to Basicity", Chem. Eur. J, 12, 1127-1136 (2006). doi: 10.1002/chem.200500639
    • (2006) Chem. Eur. J , vol.12 , pp. 1127-1136
    • Uggerud, E.1
  • 6
    • 0032977078 scopus 로고    scopus 로고
    • L. Bache-Andreassen and E. Uggerud, Theoretical Models and Experimental Data for Reactions between Water with Protonated Alcohols. Substitution and Elimination Mechanisms. Chem. Eur. J. 5, 1917-1930 (1999). doi: 10.1002/(SICI)1521-3765(19990604)5:6〈1917::AID- CHEM1917〉3.0.CO;2-R
    • L. Bache-Andreassen and E. Uggerud, "Theoretical Models and Experimental Data for Reactions between Water with Protonated Alcohols. Substitution and Elimination Mechanisms." Chem. Eur. J. 5, 1917-1930 (1999). doi: 10.1002/(SICI)1521-3765(19990604)5:6〈1917::AID- CHEM1917〉3.0.CO;2-R
  • 7
    • 0037086478 scopus 로고    scopus 로고
    • Gas Phase Nucleophilic Substitution
    • doi: 10.1016/S1387-3806(01)00575-9
    • J.K. Laerdahl and E. Uggerud, "Gas Phase Nucleophilic Substitution", Int. J. Mass Spectrom. 214, 277-314 (2002). doi: 10.1016/S1387-3806(01)00575-9
    • (2002) Int. J. Mass Spectrom , vol.214 , pp. 277-314
    • Laerdahl, J.K.1    Uggerud, E.2
  • 8
    • 0041818210 scopus 로고    scopus 로고
    • Nucleophilic identity substitution reactions. I. The reaction between water and protonated alcohols
    • doi: 10.1039/b302268d
    • J.K. Laerdahl and E. Uggerud, "Nucleophilic identity substitution reactions. I. The reaction between water and protonated alcohols", Org. Biomol. Chem. 1(16), 2935-2942 (2003). doi: 10.1039/b302268d
    • (2003) Org. Biomol. Chem , vol.1 , Issue.16 , pp. 2935-2942
    • Laerdahl, J.K.1    Uggerud, E.2
  • 9
    • 33746314005 scopus 로고    scopus 로고
    • C-H Activation in Reactions of Protonated Hydrogen Peroxide with Propane. Remarkable Regioselectivity for Hydride Abstraction and Mechanism for Acid Catalyzed Hydron Exchange
    • doi: 10.1016/j.ijms.2006.05.018
    • C. Adlhart and E. Uggerud, "C-H Activation in Reactions of Protonated Hydrogen Peroxide with Propane. Remarkable Regioselectivity for Hydride Abstraction and Mechanism for Acid Catalyzed Hydron Exchange", Int. J. Mass Spectrom. 254, 189-196 (2006). doi: 10.1016/j.ijms.2006.05.018
    • (2006) Int. J. Mass Spectrom , vol.254 , pp. 189-196
    • Adlhart, C.1    Uggerud, E.2
  • 10
    • 0012154673 scopus 로고    scopus 로고
    • Gaussian-3 (G3) theory for molecules containing first and second-row atoms
    • doi: 10.1063/1.477422
    • L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov and J. A. Pople, "Gaussian-3 (G3) theory for molecules containing first and second-row atoms", J. Chem. Phys. 109, 7764-7776 (1998). doi: 10.1063/1.477422
    • (1998) J. Chem. Phys , vol.109 , pp. 7764-7776
    • Curtiss, L.A.1    Raghavachari, K.2    Redfern, P.C.3    Rassolov, V.4    Pople, J.A.5
  • 13
    • 3242689975 scopus 로고    scopus 로고
    • Decomposition of protonated formic acid: One Transition State - Two Product Channels
    • doi: 10.1016/j.jasms.2004.04. 028
    • O. Sekiguchi, V. Bakken and E. Uggerud, "Decomposition of protonated formic acid: One Transition State - Two Product Channels", J. Am. Soc. Mass Spectrom. 15(7), 982-988 (2004). doi: 10.1016/j.jasms.2004.04. 028
    • (2004) J. Am. Soc. Mass Spectrom , vol.15 , Issue.7 , pp. 982-988
    • Sekiguchi, O.1    Bakken, V.2    Uggerud, E.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.