메뉴 건너뛰기




Volumn 1, Issue 22, 2010, Pages 3256-3260

Splitting CO2 with electric fields: A computational investigation

Author keywords

[No Author keywords available]

Indexed keywords

C-O STRETCH; CCSD CALCULATIONS; COMPUTATIONAL INVESTIGATION; INFRARED SPECTRUM; LOWEST UNOCCUPIED MOLECULAR ORBITAL; POTENTIAL ENERGY CURVES; QUANTUM CHEMICAL CALCULATIONS; ROOM TEMPERATURE;

EID: 78649674064     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz101005u     Document Type: Article
Times cited : (40)

References (40)
  • 1
    • 0000849581 scopus 로고
    • Electric Field Modulation of Electron Transfer Reaction Rates in Isotropic Systems: Long-Distance Charge Recombination in Photosynthetic Reaction Centers
    • Franzen, S.; Goldstein, R. F.; Boxer, S. G. Electric Field Modulation of Electron Transfer Reaction Rates in Isotropic Systems: Long-Distance Charge Recombination in Photosynthetic Reaction Centers J. Phys. Chem. 1990, 94, 5135-5149
    • (1990) J. Phys. Chem. , vol.94 , pp. 5135-5149
    • Franzen, S.1    Goldstein, R.F.2    Boxer, S.G.3
  • 2
    • 0001411512 scopus 로고
    • Effects of Applied Electric Fields on the Quantum Yields of the Initial Electron-Transfer Steps in Bacterial Photosynthesis. 1. Quantum Yield Failure
    • Lao, K.; Franzen, S.; Stanley, R. J.; Lambright, D. G.; Boxer, S. G. Effects of Applied Electric Fields on the Quantum Yields of the Initial Electron-Transfer Steps in Bacterial Photosynthesis. 1. Quantum Yield Failure J. Phys. Chem. 1993, 97, 13165-13171
    • (1993) J. Phys. Chem. , vol.97 , pp. 13165-13171
    • Lao, K.1    Franzen, S.2    Stanley, R.J.3    Lambright, D.G.4    Boxer, S.G.5
  • 3
    • 9444232272 scopus 로고    scopus 로고
    • Electron-Transfer Processes of Cytochrome c at Interfaces. New Insights by Surface-Enhanced Resonance Raman Spectroscopy
    • Murgida, D. H.; Hildebrandt, P. Electron-Transfer Processes of Cytochrome c at Interfaces. New Insights by Surface-Enhanced Resonance Raman Spectroscopy Acc. Chem. Res. 2004, 37, 854-861
    • (2004) Acc. Chem. Res. , vol.37 , pp. 854-861
    • Murgida, D.H.1    Hildebrandt, P.2
  • 4
    • 77950152806 scopus 로고    scopus 로고
    • Electric-Field-Assisted Electron Transfer in a Porphine-Quinone Complex: A Theoretical Study
    • Aittala, P. J.; Cramariuc, O.; Hukka, T. I. Electric-Field-Assisted Electron Transfer in a Porphine-Quinone Complex: A Theoretical Study J. Chem. Theory Comput. 2010, 6, 805-816
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 805-816
    • Aittala, P.J.1    Cramariuc, O.2    Hukka, T.I.3
  • 5
    • 4544246509 scopus 로고    scopus 로고
    • Organic Molecular Crystals in Electric Fields
    • Tòbik, J.; Dal Corso, A.; Scandolo, S.; Tosatti, E. Organic Molecular Crystals in Electric Fields Surf. Sci. 2004, 566-568, 644-649
    • (2004) Surf. Sci. , vol.566-568 , pp. 644-649
    • Tòbik, J.1    Dal Corso, A.2    Scandolo, S.3    Tosatti, E.4
  • 6
    • 33645404553 scopus 로고    scopus 로고
    • Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields
    • Leung, K.; Rempe, S. B.; Schultz, P. A.; Sproviero, E. M.; Batista, V. S.; Chandross, M. E.; Medforth, C. J. Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields J. Am. Chem. Soc. 2006, 128, 3659-3668
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 3659-3668
    • Leung, K.1    Rempe, S.B.2    Schultz, P.A.3    Sproviero, E.M.4    Batista, V.S.5    Chandross, M.E.6    Medforth, C.J.7
  • 7
    • 33845943488 scopus 로고    scopus 로고
    • Electronic Switching of Single Silicon Atoms by Molecular Field Effects
    • Harikumar, K. R.; Polanyi, J. C.; Sloan, P. A.; Ayissi, S.; Hofer, W. A. Electronic Switching of Single Silicon Atoms by Molecular Field Effects J. Am. Chem. Soc. 2006, 128, 16791-16797
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 16791-16797
    • Harikumar, K.R.1    Polanyi, J.C.2    Sloan, P.A.3    Ayissi, S.4    Hofer, W.A.5
  • 9
    • 0033584805 scopus 로고    scopus 로고
    • Large On-Off Ratios and Negative Differential Resistance in a Molecular Electronic Device
    • Chen, J.; Reed, M. A.; Rawlett, A. M.; Tour, J. M. Large On-Off Ratios and Negative Differential Resistance in a Molecular Electronic Device Science 1999, 286, 1550-1552
    • (1999) Science , vol.286 , pp. 1550-1552
    • Chen, J.1    Reed, M.A.2    Rawlett, A.M.3    Tour, J.M.4
  • 12
    • 4544352396 scopus 로고    scopus 로고
    • External Electric Field Will Control the Selectivity of Enzymatic-Like Bond Activations
    • Shaik, S.; de Visser, S. P.; Kumar, D. External Electric Field Will Control the Selectivity of Enzymatic-Like Bond Activations J. Am. Chem. Soc. 2004, 126, 11746-11749
    • (2004) J. Am. Chem. Soc. , vol.126 , pp. 11746-11749
    • Shaik, S.1    De Visser, S.P.2    Kumar, D.3
  • 13
    • 41449114606 scopus 로고    scopus 로고
    • Effect of External Electric Fields on the C-H Bond Activation Reactivity of Nonheme Iron-Oxo Reagents
    • Hirao, H.; Chen, H.; Carvajal, M. J.; Wang, Y.; Shaik, S. Effect of External Electric Fields on the C-H Bond Activation Reactivity of Nonheme Iron-Oxo Reagents J. Am. Chem. Soc. 2008, 130, 3319-3327
    • (2008) J. Am. Chem. Soc. , vol.130 , pp. 3319-3327
    • Hirao, H.1    Chen, H.2    Carvajal, M.J.3    Wang, Y.4    Shaik, S.5
  • 14
    • 76649113514 scopus 로고    scopus 로고
    • Oriented Electric Fields Accelerate Diels-Alder Reactions and Control the Endo/Exo Selectivity
    • Meir, R.; Chen, H.; Lai, W.; Shaik, S. Oriented Electric Fields Accelerate Diels-Alder Reactions and Control the Endo/Exo Selectivity ChemPhysChem 2010, 11, 301-310
    • (2010) ChemPhysChem , vol.11 , pp. 301-310
    • Meir, R.1    Chen, H.2    Lai, W.3    Shaik, S.4
  • 15
    • 0348110661 scopus 로고    scopus 로고
    • Switching by Pulse Electric Field of the Elevated Enzymatic Reaction in the Core of Polyion Complex Micelles
    • Harada, A.; Kataoka, K. Switching by Pulse Electric Field of the Elevated Enzymatic Reaction in the Core of Polyion Complex Micelles J. Am. Chem. Soc. 2003, 125, 15306-15307
    • (2003) J. Am. Chem. Soc. , vol.125 , pp. 15306-15307
    • Harada, A.1    Kataoka, K.2
  • 17
    • 22944469414 scopus 로고    scopus 로고
    • Role of Molecular Orbitals of the Benzene in Electronic Nanodevices
    • Choi, Y. C.; Kim, W. Y.; Park, K.-S.; Tarakeshwar, P.; Kim, K.-S. Role of Molecular Orbitals of the Benzene in Electronic Nanodevices J. Chem. Phys. 2005, 122, 094706
    • (2005) J. Chem. Phys. , vol.122 , pp. 094706
    • Choi, Y.C.1    Kim, W.Y.2    Park, K.-S.3    Tarakeshwar, P.4    Kim, K.-S.5
  • 18
    • 33749647689 scopus 로고    scopus 로고
    • Ab Initio Investigations of the Electric Field Dependence of the Geometric and Electronic Structures of Molecular Wires
    • Li, Y.; Zhao, J.; Yin, X.; Yin, G. Ab Initio Investigations of the Electric Field Dependence of the Geometric and Electronic Structures of Molecular Wires J. Phys. Chem. A 2006, 110, 11130
    • (2006) J. Phys. Chem. A , vol.110 , pp. 11130
    • Li, Y.1    Zhao, J.2    Yin, X.3    Yin, G.4
  • 19
    • 34948817756 scopus 로고    scopus 로고
    • Electric Field Effects on Aromatic and Aliphatic Hydrocarbons: A Density-Functional Study
    • Rai, D.; Joshi, H.; Kulkarni, A. D.; Gejji, S. P.; Pathak, R. K. Electric Field Effects on Aromatic and Aliphatic Hydrocarbons: A Density-Functional Study J. Phys. Chem. A 2007, 111, 9111-9121
    • (2007) J. Phys. Chem. A , vol.111 , pp. 9111-9121
    • Rai, D.1    Joshi, H.2    Kulkarni, A.D.3    Gejji, S.P.4    Pathak, R.K.5
  • 20
    • 33645411896 scopus 로고    scopus 로고
    • Nano-chemistry and Scanning Probe Nanolithographies
    • Garcia, R.; Martinez, R. V.; Martinez, J. Nano-Chemistry and Scanning Probe Nanolithographies Chem. Soc. Rev. 2006, 35, 29-38
    • (2006) Chem. Soc. Rev. , vol.35 , pp. 29-38
    • Garcia, R.1    Martinez, R.V.2    Martinez, J.3
  • 22
    • 14644415463 scopus 로고    scopus 로고
    • Generating an Etch Resistant "resist" Layer from Common Solvents Using Scanning Probe Lithography in a Fluid Cell
    • Suez, I.; Backer, S. A.; Frechet, J. M. J. Generating an Etch Resistant "Resist" Layer from Common Solvents Using Scanning Probe Lithography in a Fluid Cell Nano Lett. 2005, 5, 321-324
    • (2005) Nano Lett. , vol.5 , pp. 321-324
    • Suez, I.1    Backer, S.A.2    Frechet, J.M.J.3
  • 23
    • 33745126306 scopus 로고    scopus 로고
    • Kinetics and Mechanism of Atomic Force Microscope Local Oxidation on Hydrogen-Passivated Silicon in Inert Organic Solvents
    • Kinser, C. R.; Schmitz, M. J.; Hersam, M. C. Kinetics and Mechanism of Atomic Force Microscope Local Oxidation on Hydrogen-Passivated Silicon in Inert Organic Solvents Adv. Mater. 2006, 18, 1377-1380
    • (2006) Adv. Mater. , vol.18 , pp. 1377-1380
    • Kinser, C.R.1    Schmitz, M.J.2    Hersam, M.C.3
  • 24
    • 36249026251 scopus 로고    scopus 로고
    • High-Field Scanning Probe Lithography in Hexadecane: Transitioning from Field Induced Oxidation to Solvent Decomposition through Surface Modification
    • Suez, I.; Rolandi, M.; Backer, S. A.; Scholl, A.; Doran, A.; Okawa, D.; Zettl, A.; Frechet, J. M. J. High-Field Scanning Probe Lithography in Hexadecane: Transitioning from Field Induced Oxidation to Solvent Decomposition through Surface Modification Adv. Mater. 2007, 19, 3570-3573
    • (2007) Adv. Mater. , vol.19 , pp. 3570-3573
    • Suez, I.1    Rolandi, M.2    Backer, S.A.3    Scholl, A.4    Doran, A.5    Okawa, D.6    Zettl, A.7    Frechet, J.M.J.8
  • 30
    • 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
  • 31
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 32
    • 33751157732 scopus 로고
    • Ab Initio Calculation of Vibrational Absorption 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 Absorption 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
  • 33
    • 33746614482 scopus 로고
    • Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen
    • Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning Jr., T.H.1
  • 34
    • 0011682081 scopus 로고
    • Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies
    • Pople, J. A.; Head-Gordon, M.; Raghavachari, K. Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies J. Chem. Phys. 1987, 87, 5968-5975
    • (1987) J. Chem. Phys. , vol.87 , pp. 5968-5975
    • Pople, J.A.1    Head-Gordon, M.2    Raghavachari, K.3
  • 35
    • 0001067765 scopus 로고
    • The Polarization of Laser Light Scattered by Gases
    • Bridge, N. J.; Buckingham, A. D. The Polarization of Laser Light Scattered by Gases Proc. R. Soc., Ser. A 1966, 295, 334-349
    • (1966) Proc. R. Soc., Ser. A , vol.295 , pp. 334-349
    • Bridge, N.J.1    Buckingham, A.D.2
  • 36
    • 0034504003 scopus 로고    scopus 로고
    • Polarizabilities of Carbon Dioxide and Carbodiimide. Assessment of Theoretical Model Dependencies on Dipole Polarizabilities and Dipole Polarizability Anisotropies
    • Lewis, M.; Wu, Z.; Glaser, R. Polarizabilities of Carbon Dioxide and Carbodiimide. Assessment of Theoretical Model Dependencies on Dipole Polarizabilities and Dipole Polarizability Anisotropies J. Phys. Chem. A 2000, 104, 11355-11361
    • (2000) J. Phys. Chem. A , vol.104 , pp. 11355-11361
    • Lewis, M.1    Wu, Z.2    Glaser, R.3
  • 37
    • 75449085749 scopus 로고    scopus 로고
    • Tuning Molecular Orbitals in Molecular Electronics and Spintronics
    • Kim, W. Y.; Kim, K. S. Tuning Molecular Orbitals in Molecular Electronics and Spintronics Acc. Chem. Res. 2010, 43, 111-120
    • (2010) Acc. Chem. Res. , vol.43 , pp. 111-120
    • Kim, W.Y.1    Kim, K.S.2
  • 38
    • 78649674464 scopus 로고    scopus 로고
    • The energies of the HOMO and LUMO were fitted by quadratic functions that cross each other at 41.91 V/nm
    • The energies of the HOMO and LUMO were fitted by quadratic functions that cross each other at 41.91 V/nm.
  • 39
    • 0034209505 scopus 로고    scopus 로고
    • Ab Initio Study of Spin-Forbidden Unimolecular Decomposition of Carbon Dioxide
    • Hwang, D.-Y.; Mebel, A. M. Ab Initio Study of Spin-Forbidden Unimolecular Decomposition of Carbon Dioxide Chem. Phys. 2000, 256, 169-176
    • (2000) Chem. Phys. , vol.256 , pp. 169-176
    • Hwang, D.-Y.1    Mebel, A.M.2
  • 40
    • 0003331866 scopus 로고
    • Molecular Spectra and Molecular Structure: III
    • Van Nostrand: New York,; pp, 604
    • Herzberg, G. Molecular Spectra and Molecular Structure: III. Electronic Structure of Polyatomic Molecules; Van Nostrand: New York, 1966; pp 589, 604.
    • (1966) Electronic Structure of Polyatomic Molecules , pp. 589
    • Herzberg, G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.