메뉴 건너뛰기




Volumn 117, Issue 47, 2013, Pages 12546-12559

Theoretical study of nascent solvation in Ni+(Benzene) m, m = 3 and 4, clusters

Author keywords

[No Author keywords available]

Indexed keywords

DISPERSION CORRECTION; EXPERIMENTAL SPECTRA; EXPERIMENTAL VALUES; LIGAND COORDINATION; MULTIPLET STRUCTURES; SOLVENT SPECIES; THEORETICAL STUDY; VAN DER WAALS INTERACTIONS;

EID: 84889002104     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp406581m     Document Type: Article
Times cited : (9)

References (57)
  • 2
    • 0034688424 scopus 로고    scopus 로고
    • A Novel Network Structure of Organometallic Clusters in the Gas Phase
    • Nakajima, A.; Kaya, K. A Novel Network Structure of Organometallic Clusters in the Gas Phase J. Phys. Chem. A 2000, 104, 176-191
    • (2000) J. Phys. Chem. A , vol.104 , pp. 176-191
    • Nakajima, A.1    Kaya, K.2
  • 3
    • 4444371306 scopus 로고    scopus 로고
    • Vibrational Spectroscopy and Density Functional Theory of Transition-Metal Ion-Benzene and Dibenzene Complexes in the Gas Phase
    • Jaeger, T. D.; Van Heijnsbergen, D.; Klippenstein, S. J.; von Helden, G.; Meijer, G.; Duncan, M. A. Vibrational Spectroscopy and Density Functional Theory of Transition-Metal Ion-Benzene and Dibenzene Complexes in the Gas Phase J. Am. Chem. Soc. 2004, 126, 10981-10991
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 10981-10991
    • Jaeger, T.D.1    Van Heijnsbergen, D.2    Klippenstein, S.J.3    Von Helden, G.4    Meijer, G.5    Duncan, M.A.6
  • 7
    • 41049096335 scopus 로고    scopus 로고
    • Structure, Energetics and Spectroscopy of Gas Phase Transition Metal Ion-Benzene Complexes
    • Duncan, M. A. Structure, Energetics and Spectroscopy of Gas Phase Transition Metal Ion-Benzene Complexes Int. J. Mass Spectrom. 2008, 272, 99-118
    • (2008) Int. J. Mass Spectrom. , vol.272 , pp. 99-118
    • Duncan, M.A.1
  • 10
    • 0001454068 scopus 로고
    • Organometallic Chemistry in the Gas Phase
    • Eller, K.; Schwarz, H. Organometallic Chemistry in the Gas Phase Chem. Rev. 1991, 91, 1121-1177
    • (1991) Chem. Rev. , vol.91 , pp. 1121-1177
    • Eller, K.1    Schwarz, H.2
  • 11
    • 0034731429 scopus 로고    scopus 로고
    • Kinetics of radiative/termolecular associations in the low pressure regime: Reactions of bare Au1 with benzene
    • Schröder, D.; Brown, R.; Schwerdtfeger, P.; Schwarz, H. Kinetics of radiative/termolecular associations in the low pressure regime: reactions of bare Au1 with benzene Int. J. Mass Spectrom. 2000, 203, 155-163
    • (2000) Int. J. Mass Spectrom. , vol.203 , pp. 155-163
    • Schröder, D.1    Brown, R.2    Schwerdtfeger, P.3    Schwarz, H.4
  • 12
    • 79952962314 scopus 로고    scopus 로고
    • 3, Cl; Bipy = 2,2′-bipyridine): A Mechanistic Study
    • 3, Cl; bipy = 2,2′-bipyridine): A Mechanistic Study Organometallics 2011, 30, 1588-1598
    • (2011) Organometallics , vol.30 , pp. 1588-1598
    • Butschke, B.1    Schwarz, H.2
  • 14
    • 0037437642 scopus 로고    scopus 로고
    • The gas-phase chemistry of iron cations coordinated to benzene and the extended aromatic coronene
    • Caraiman, D.; Bohme, D. K. The gas-phase chemistry of iron cations coordinated to benzene and the extended aromatic coronene Int. J. Mass Spectrom. 2003, 223-224, 411-425
    • (2003) Int. J. Mass Spectrom. , vol.223-224 , pp. 411-425
    • Caraiman, D.1    Bohme, D.K.2
  • 15
    • 18144378483 scopus 로고    scopus 로고
    • Gas-Phase Catalysis by Atomic and Cluster Metal Ions: The Ultimate Single-Site Catalysts
    • Bohme, D. K.; Schwarz, H. Gas-Phase Catalysis by Atomic and Cluster Metal Ions: The Ultimate Single-Site Catalysts Angew. Chem., Int. Ed. 2005, 44, 2336-2354
    • (2005) Angew. Chem., Int. Ed. , vol.44 , pp. 2336-2354
    • Bohme, D.K.1    Schwarz, H.2
  • 16
    • 0034499001 scopus 로고    scopus 로고
    • Absolute Binding Energies of Alkali-Metal Cation Complexes with Benzene Determined by Threshold Collision-Induced Dissociation Experiments and ab Initio Theory
    • Amicangelo, J. C.; Armentrout, P. B. Absolute Binding Energies of Alkali-Metal Cation Complexes with Benzene Determined by Threshold Collision-Induced Dissociation Experiments and ab Initio Theory J. Phys. Chem. A 2000, 104, 11420-11432
    • (2000) J. Phys. Chem. A , vol.104 , pp. 11420-11432
    • Amicangelo, J.C.1    Armentrout, P.B.2
  • 17
    • 0038796832 scopus 로고    scopus 로고
    • Guided ion beam studies of transition metal-ligand Thermochemistry
    • Armentrout, P. B. Guided ion beam studies of transition metal-ligand Thermochemistry Int. J. Mass Spectrom. 2003, 227, 289-302
    • (2003) Int. J. Mass Spectrom. , vol.227 , pp. 289-302
    • Armentrout, P.B.1
  • 22
    • 34547588625 scopus 로고    scopus 로고
    • Characterization of the Stacking Interactions between DNA or RNA Nucleobases and the Aromatic Amino Acids
    • Rutledge, L. R.; Campbell-Verduyn, L. S.; Wetmore, S. D. Characterization of the Stacking Interactions Between DNA Or RNA Nucleobases and the Aromatic Amino Acids Chem. Phys. Lett. 2007, 444, 167-175
    • (2007) Chem. Phys. Lett. , vol.444 , pp. 167-175
    • Rutledge, L.R.1    Campbell-Verduyn, L.S.2    Wetmore, S.D.3
  • 23
    • 0022419375 scopus 로고
    • Aromatic-Aromatic Interaction: A Mechanism of Protein Structure Stabilization
    • Burley, S. K.; Petsko, A. G. Aromatic-Aromatic Interaction: A Mechanism of Protein Structure Stabilization Science 1985, 229, 23-28
    • (1985) Science , vol.229 , pp. 23-28
    • Burley, S.K.1    Petsko, A.G.2
  • 24
    • 4243553426 scopus 로고
    • Density-Functional Exchange Energy Approximation with Correct Asymptotic Behavior
    • Becke, A. D. Density-Functional Exchange Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 25
    • 33645898818 scopus 로고
    • Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy
    • Perdew, J. P.; Wang, Y. Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy Phys. Rev. B 1992, 45, 13244-13249
    • (1992) Phys. Rev. B , vol.45 , pp. 13244-13249
    • Perdew, J.P.1    Wang, Y.2
  • 26
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction
    • Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 27
    • 84875674943 scopus 로고    scopus 로고
    • Density functional theory with London dispersion corrections. WIREs
    • Grimme, S. Density functional theory with London dispersion corrections. WIREs Comput. Mol. Sci. 2011, 1, 211-228
    • (2011) Comput. Mol. Sci. , vol.1 , pp. 211-228
    • Grimme, S.1
  • 28
    • 21544443397 scopus 로고
    • Highly Correlated Systems. Excitation Energies of First Row Transition Metals Sc - Cu
    • Raghavachari, K.; Trucks, G. W. Highly Correlated Systems. Excitation Energies of First Row Transition Metals Sc-Cu J. Chem. Phys. 1989, 91, 1062-1065
    • (1989) J. Chem. Phys. , vol.91 , pp. 1062-1065
    • Raghavachari, K.1    Trucks, G.W.2
  • 29
    • 0347170005 scopus 로고
    • Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
    • Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules J. Chem. Phys. 1972, 56, 2257-2261
    • (1972) J. Chem. Phys. , vol.56 , pp. 2257-2261
    • Hehre, W.J.1    Ditchfield, R.2    Pople, J.A.3
  • 30
    • 36549091139 scopus 로고
    • Self-Consistent Molecular Orbital Methods 25. Supplementary Functions for Gaussian Basis Sets
    • Frisch, M. J.; Pople, J. A.; Binkley, J. S. Self-Consistent Molecular Orbital Methods 25. Supplementary Functions for Gaussian Basis Sets J. Chem. Phys. 1984, 80, 3265-3269
    • (1984) J. Chem. Phys. , vol.80 , pp. 3265-3269
    • Frisch, M.J.1    Pople, J.A.2    Binkley, J.S.3
  • 31
    • 26844534384 scopus 로고
    • Self-Consistent Molecular Orbital Methods. A Basis Set for Correlated Wave Functions
    • Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-Consistent Molecular Orbital Methods. A Basis Set for Correlated Wave Functions J. Chem. Phys. 1980, 72, 650-654
    • (1980) J. Chem. Phys. , vol.72 , pp. 650-654
    • Krishnan, R.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 32
    • 33645949559 scopus 로고
    • Self-Consistent Molecular Orbital Methods. XXIII. A Polarization-Type Basis Set for Second-Row Elements
    • Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XXIII. A Polarization-Type Basis Set for Second-Row Elements J. Chem. Phys. 1982, 77, 3654-3665
    • (1982) J. Chem. Phys. , vol.77 , pp. 3654-3665
    • Francl, M.M.1    Pietro, W.J.2    Hehre, W.J.3    Binkley, J.S.4    Gordon, M.S.5    Defrees, D.J.6    Pople, J.A.7
  • 35
    • 0011083499 scopus 로고
    • Intermolecular Interactions from a natural bond orbital, donor-acceptor viewpoint
    • Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular Interactions from a natural bond orbital, donor-acceptor viewpoint Chem. Rev. 1988, 88, 899-926
    • (1988) Chem. Rev. , vol.88 , pp. 899-926
    • Reed, A.E.1    Curtiss, L.A.2    Weinhold, F.3
  • 37
    • 0000025151 scopus 로고    scopus 로고
    • Unique Magnetic Signature of Transition Metal Atoms Supported on Benzene
    • Pandey, R.; Rao, B. K.; Jena, P.; Newsam, J. M. Unique Magnetic Signature of Transition Metal Atoms Supported on Benzene Chem. Phys. Lett. 2000, 321, 142-150
    • (2000) Chem. Phys. Lett. , vol.321 , pp. 142-150
    • Pandey, R.1    Rao, B.K.2    Jena, P.3    Newsam, J.M.4
  • 39
    • 33845283102 scopus 로고
    • Dissociation Energies of the Benzene Dimer and Dimer Cation
    • Grover, J. R.; Walters, E. A.; Hui, E. T. Dissociation Energies of the Benzene Dimer and Dimer Cation J. Phys. Chem. 1987, 91, 3233-3237
    • (1987) J. Phys. Chem. , vol.91 , pp. 3233-3237
    • Grover, J.R.1    Walters, E.A.2    Hui, E.T.3
  • 41
    • 0000299809 scopus 로고
    • Aromatic-Aromatic Interactions: Free Energy Profiles for the Benzene Dimer in Water, Chloroform, and Liquid Benzene
    • Jorgensen, W. L.; Severance, D. L. Aromatic-Aromatic Interactions: Free Energy Profiles for the Benzene Dimer in Water, Chloroform, and Liquid Benzene J. Am. Chem. Soc. 1990, 112, 4768-4774
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 4768-4774
    • Jorgensen, W.L.1    Severance, D.L.2
  • 42
    • 0037721149 scopus 로고    scopus 로고
    • Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced
    • Hobza, P.; Selzle, H. L.; Schlag, E. W. Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced J. Phys. Chem. 1996, 100, 18790-18794
    • (1996) J. Phys. Chem. , vol.100 , pp. 18790-18794
    • Hobza, P.1    Selzle, H.L.2    Schlag, E.W.3
  • 43
    • 36449006439 scopus 로고
    • Raman-Vibronic Double-Resonance Spectroscopy of Benzene Dimer Isotopomers
    • Henson, B. F.; Hartland, G. V.; Venturo, V. A.; Felker, P. M. Raman-Vibronic Double-Resonance Spectroscopy of Benzene Dimer Isotopomers J. Chem. Phys. 1992, 97, 2189-2208
    • (1992) J. Chem. Phys. , vol.97 , pp. 2189-2208
    • Henson, B.F.1    Hartland, G.V.2    Venturo, V.A.3    Felker, P.M.4
  • 44
    • 0010785963 scopus 로고
    • The Rotational Spectrum, Structure and Dynamics of a Benzene Dimer
    • Arunan, E.; Gutowsky, H. S. The Rotational Spectrum, Structure and Dynamics of a Benzene Dimer J. Chem. Phys. 1993, 98, 4294-4296
    • (1993) J. Chem. Phys. , vol.98 , pp. 4294-4296
    • Arunan, E.1    Gutowsky, H.S.2
  • 45
    • 0001940678 scopus 로고
    • Raman Depolarization Ratios of Jet-Cooled Benzene and its Dimer by Stimulated Raman-UV Optical Double-Resonance Spectroscopy
    • Ebata, T.; Hamakado, M.; Moriyama, S.; Morioka, Y.; Ito, M. Raman Depolarization Ratios of Jet-Cooled Benzene and its Dimer by Stimulated Raman-UV Optical Double-Resonance Spectroscopy Chem. Phys. Lett. 1992, 199, 33-41
    • (1992) Chem. Phys. Lett. , vol.199 , pp. 33-41
    • Ebata, T.1    Hamakado, M.2    Moriyama, S.3    Morioka, Y.4    Ito, M.5
  • 46
    • 34848865038 scopus 로고    scopus 로고
    • High Accuracy Benchmark Calculations of the Benzene Dimer Potential Energy Surface
    • Janowski, T.; Pulay, P. High Accuracy Benchmark Calculations of the Benzene Dimer Potential Energy Surface Chem. Phys. Lett. 2007, 447, 27-32
    • (2007) Chem. Phys. Lett. , vol.447 , pp. 27-32
    • Janowski, T.1    Pulay, P.2
  • 47
    • 84861581340 scopus 로고    scopus 로고
    • Vibrational Energy Relaxation of Benzene Dimer and Trimer in the CH Stretching Region Studied by Picosecond Time-Resolved IR-UV Pump-Probe Spectroscopy
    • Kusaka, R.; Inokuchi, Y.; Ebata, T. Vibrational Energy Relaxation of Benzene Dimer and Trimer in the CH Stretching Region Studied by Picosecond Time-Resolved IR-UV Pump-Probe Spectroscopy J. Chem. Phys. 2012, 136, 044304/1-11
    • (2012) J. Chem. Phys. , vol.136
    • Kusaka, R.1    Inokuchi, Y.2    Ebata, T.3
  • 49
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 50
    • 33751157732 scopus 로고
    • Ab Initio Calculation of Vibrational Adsorption and Circular Dichroism Spectra Using Density Functional Force Fields
    • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Adsorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627
    • (1994) J. Phys. Chem. , vol.98 , pp. 11623-11627
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4
  • 51
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 53
    • 0343089818 scopus 로고
    • Theoretical Study of Transition-Metal Ions Bound to Benzene
    • Bauschlicher, C. W., Jr.; Partridge, H.; Langhoff, S. R. Theoretical Study of Transition-Metal Ions Bound to Benzene J. Phys. Chem. 1992, 96, 3273-3278
    • (1992) J. Phys. Chem. , vol.96 , pp. 3273-3278
    • Bauschlicher Jr., C.W.1    Partridge, H.2    Langhoff, S.R.3
  • 54
    • 0034835352 scopus 로고    scopus 로고
    • Electronic Structure and Properties of Transition Metal-Benzene Complexes
    • Pandey, R.; Rao, B. K.; Jena, P.; Alvarez-Blanco, M. Electronic Structure and Properties of Transition Metal-Benzene Complexes J. Am. Chem. Soc. 2001, 123, 3799-3808
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 3799-3808
    • Pandey, R.1    Rao, B.K.2    Jena, P.3    Alvarez-Blanco, M.4
  • 56
    • 9344257841 scopus 로고
    • Infrared Band Contours of Benzene and Benzene-d6
    • Daunt, S. J.; Shurvell, H. F. Infrared Band Contours of Benzene and Benzene-d6 Spectrochim. Acta 1975, 32A, 1545-1552
    • (1975) Spectrochim. Acta , vol.32 , pp. 1545-1552
    • Daunt, S.J.1    Shurvell, H.F.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.