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Volumn 82, Issue 1, 2006, Pages 324-331

Ultraviolet absorption spectra of substituted phenols: A computational study

Author keywords

[No Author keywords available]

Indexed keywords

PHENOL DERIVATIVE;

EID: 33644762196     PISSN: 00318655     EISSN: None     Source Type: Journal    
DOI: 10.1562/2005-07-08-RA-605     Document Type: Conference Paper
Times cited : (34)

References (70)
  • 1
    • 33947438239 scopus 로고
    • The ultraviolet absorption spectra of simple unsaturated compounds. I. Mono- and p-disubstituted benzene derivatives
    • Doub, L. and J. M. Vandenbelt (1947) The ultraviolet absorption spectra of simple unsaturated compounds. I. Mono- and p-disubstituted benzene derivatives. J. Am. Chem. Soc. 69, 2714-2723.
    • (1947) J. Am. Chem. Soc. , vol.69 , pp. 2714-2723
    • Doub, L.1    Vandenbelt, J.M.2
  • 2
    • 33947444693 scopus 로고
    • The ultraviolet absorption spectra of simple unsaturated compounds. II. m- and o-disubstituted benzene derivatives
    • Doub, L. and J. M. Vandenbelt (1949) The ultraviolet absorption spectra of simple unsaturated compounds. II. m- and o-disubstituted benzene derivatives. J. Am. Chem. Soc. 71, 2414-2420.
    • (1949) J. Am. Chem. Soc. , vol.71 , pp. 2414-2420
    • Doub, L.1    Vandenbelt, J.M.2
  • 3
    • 33644769764 scopus 로고
    • Ultraviolet absorption spectra of o-methoxyphenol and 2,4,6-trichlorophenol in different states
    • Sen, S. K. (1956) Ultraviolet absorption spectra of o-methoxyphenol and 2,4,6-trichlorophenol in different states. Indian J. Phys. 30, 553-560.
    • (1956) Indian J. Phys. , vol.30 , pp. 553-560
    • Sen, S.K.1
  • 4
    • 33644758811 scopus 로고
    • Photolysis of para-disubstituted benzenes in low-temperature rigid solvents
    • Tsubomura, H., K. Kimura, H. Yamada and M. Kato (1965) Photolysis of para-disubstituted benzenes in low-temperature rigid solvents. Tetrahedron Lett. 47, 4217-4221.
    • (1965) Tetrahedron Lett. , vol.47 , pp. 4217-4221
    • Tsubomura, H.1    Kimura, K.2    Yamada, H.3    Kato, M.4
  • 5
    • 33644781180 scopus 로고
    • Electronic absorption spectrum of para-methoxyphenol in vapor phase
    • Pathak, A. N. (1967) Electronic absorption spectrum of para-methoxyphenol in vapor phase. Current Science 36, 429.
    • (1967) Current Science , vol.36 , pp. 429
    • Pathak, A.N.1
  • 6
    • 84913870033 scopus 로고
    • Near ultraviolet absorption spectrum of m-methoxy phenol
    • Rao, C. G. R., B. R. K. Reddy and P. T. Rao (1970) Near ultraviolet absorption spectrum of m-methoxy phenol. Indian J. Phys. 44, 212-213.
    • (1970) Indian J. Phys. , vol.44 , pp. 212-213
    • Rao, C.G.R.1    Reddy, B.R.K.2    Rao, P.T.3
  • 7
    • 33644781181 scopus 로고
    • Photolysis of meta-disbustituted benzenes in low temperature matrixes
    • Egawa, A., K. Kimura and H. Tsubomura (1970) Photolysis of meta-disbustituted benzenes in low temperature matrixes. Bull. Chem. Soc. Jpn. 43, 944-945.
    • (1970) Bull. Chem. Soc. Jpn. , vol.43 , pp. 944-945
    • Egawa, A.1    Kimura, K.2    Tsubomura, H.3
  • 8
    • 0003067046 scopus 로고
    • A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol
    • Lorentzon, J., P.-A. Malmqvist, M. Fuelscher and B. O. Roos (1995) A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol. Theor. Chim. Acta 91, 91-108.
    • (1995) Theor. Chim. Acta , vol.91 , pp. 91-108
    • Lorentzon, J.1    Malmqvist, P.-A.2    Fuelscher, M.3    Roos, B.O.4
  • 9
    • 36448998619 scopus 로고
    • Second-order perturbation theory with a complete active space self-consistent field reference function
    • Andersson, K., P.-A. Malmqvist and B. O. Roos (1992) Second-order perturbation theory with a complete active space self-consistent field reference function. J. Chem. Phys. 96, 1218-1226.
    • (1992) J. Chem. Phys. , vol.96 , pp. 1218-1226
    • Andersson, K.1    Malmqvist, P.-A.2    Roos, B.O.3
  • 10
    • 0034671398 scopus 로고    scopus 로고
    • A complete active space self-consistent field (CASSCF) ab initio study of phenol-N2 : The properties of a weak hydrogen-bonded system in its S1 excited state
    • Watkins, M. J., K. Müller-Dethlefs and M. C. R. Cockett (2000) A complete active space self-consistent field (CASSCF) ab initio study of phenol-N2 : the properties of a weak hydrogen-bonded system in its S1 excited state. Phys. Chem. Chem. Phys. 2, 5528-5537.
    • (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 5528-5537
    • Watkins, M.J.1    Müller-Dethlefs, K.2    Cockett, M.C.R.3
  • 11
    • 0001575699 scopus 로고    scopus 로고
    • Theoretical characterization of the excited-state structures and properties of phenol and its one-water complex
    • Fang, W.-H. (2000) Theoretical characterization of the excited-state structures and properties of phenol and its one-water complex. J. Chem. Phys. 112, 1204-1211.
    • (2000) J. Chem. Phys. , vol.112 , pp. 1204-1211
    • Fang, W.-H.1
  • 12
    • 0035845843 scopus 로고    scopus 로고
    • Photoinduced electron and proton transfer in phenol and its clusters with water and ammonia
    • Sobolewski, A. L. and W. Domcke (2001) Photoinduced electron and proton transfer in phenol and its clusters with water and ammonia. J. Phys. Chem. A 105, 9275-9283.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 9275-9283
    • Sobolewski, A.L.1    Domcke, W.2
  • 14
    • 0034645586 scopus 로고    scopus 로고
    • A theoretical investigation of excited-state acidity of phenol and cyanophenols
    • Granucci, G., J. T. Hynes, P. Millié and T.-H. Tran-Thi (2000) A theoretical investigation of excited-state acidity of phenol and cyanophenols. J. Am. Chem. Soc. 122, 12 243-12 253.
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 12243-12253
    • Granucci, G.1    Hynes, J.T.2    Millié, P.3    Tran-Thi, T.-H.4
  • 15
    • 0035846429 scopus 로고    scopus 로고
    • S0 and S1 states of monochlorophenols: Ab initio CASSCF MO study
    • Hirokawa, S., T. Imasaka and T. Imasaka (2001) S0 and S1 states of monochlorophenols: ab initio CASSCF MO study. J. Phys. Chem. A 105, 9252-9257.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 9252-9257
    • Hirokawa, S.1    Imasaka, T.2    Imasaka, T.3
  • 16
    • 0001649158 scopus 로고    scopus 로고
    • Generation, characterization, and deprotonation of phenol radical cations
    • Gadosy, T. A., D. Shukla and L. J. Johnston (1999) Generation, characterization, and deprotonation of phenol radical cations. J. Phys. Chem. A 103, 8834-8839.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 8834-8839
    • Gadosy, T.A.1    Shukla, D.2    Johnston, L.J.3
  • 17
    • 0342964224 scopus 로고
    • Light absorption studies. XIV. Ultraviolet absorption spectra of phenols. XV. Ultraviolet absorption spectra of anisoles
    • Dearden, J. C. and W. F. Forbes (1956) Light absorption studies. XIV. Ultraviolet absorption spectra of phenols. XV. Ultraviolet absorption spectra of anisoles. Can. J. Chem. 37, 1294-1304.
    • (1956) Can. J. Chem. , vol.37 , pp. 1294-1304
    • Dearden, J.C.1    Forbes, W.F.2
  • 18
    • 33644754438 scopus 로고
    • The electronic absorption spectra of nine substituted phenols
    • Sundar, N. S. and C. Santhamma (1988) The electronic absorption spectra of nine substituted phenols. Spectrochim. Acta, Part A 44, 69-91.
    • (1988) Spectrochim. Acta, Part A , vol.44 , pp. 69-91
    • Sundar, N.S.1    Santhamma, C.2
  • 19
    • 36448999950 scopus 로고
    • The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
    • Stanton, J. F. and R. J. Bartlett (1993) The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties. J. Chem. Phys. 98, 7329-7339.
    • (1993) J. Chem. Phys. , vol.98 , pp. 7329-7339
    • Stanton, J.F.1    Bartlett, R.J.2
  • 20
    • 84987084579 scopus 로고
    • MCSCF optimization through combined use of natural orbitals and the Brillouin-Levy-Berthier theorem
    • Ruedenberg, K., L. M. Cheung and S. T. Elbert (1979) MCSCF optimization through combined use of natural orbitals and the Brillouin-Levy-Berthier theorem. Intern. J. Quant. Chem 16, 1069-1101.
    • (1979) Intern. J. Quant. Chem , vol.16 , pp. 1069-1101
    • Ruedenberg, K.1    Cheung, L.M.2    Elbert, S.T.3
  • 21
    • 0001177596 scopus 로고
    • A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
    • Roos, B. O., P. R. Taylor and E. M. Siegbahn (1980) A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach. Chem. Phys. 48, 157-173.
    • (1980) Chem. Phys. , vol.48 , pp. 157-173
    • Roos, B.O.1    Taylor, P.R.2    Siegbahn, E.M.3
  • 22
    • 0000287603 scopus 로고    scopus 로고
    • Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
    • Casida, M. E., C. Jamorski, K. C. Casida and D. R. Salahub (1998) Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold. J. Chem. Phys. 108, 4439-4449.
    • (1998) J. Chem. Phys. , vol.108 , pp. 4439-4449
    • Casida, M.E.1    Jamorski, C.2    Casida, K.C.3    Salahub, D.R.4
  • 23
    • 0000818137 scopus 로고    scopus 로고
    • Coupled-cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene
    • Watts, J. D., S. R. Gwaltney and R. J. Bartlett (1996) Coupled-cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene. J. Chem. Phys. 105, 6979-6988.
    • (1996) J. Chem. Phys. , vol.105 , pp. 6979-6988
    • Watts, J.D.1    Gwaltney, S.R.2    Bartlett, R.J.3
  • 25
    • 0035829678 scopus 로고    scopus 로고
    • Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
    • Kucharski, S. A., M. Wloch, M. Musial and R. J. Bartlett (2001) Coupled-cluster theory for excited electronic states: the full equation-of-motion coupled-cluster single, double, and triple excitation method. J. Chem. Phys. 115, 8263-8266.
    • (2001) J. Chem. Phys. , vol.115 , pp. 8263-8266
    • Kucharski, S.A.1    Wloch, M.2    Musial, M.3    Bartlett, R.J.4
  • 26
    • 0001195357 scopus 로고    scopus 로고
    • Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene
    • Christiansen, O., H. Koch, A. Halkier, P. Jørgensen, T. Helgaker and A. Sánchez de Merás (1996) Large-scale calculations of excitation energies in coupled cluster theory: the singlet excited states of benzene. J. Chem. Phys. 105, 6921-6939.
    • (1996) J. Chem. Phys. , vol.105 , pp. 6921-6939
    • Christiansen, O.1    Koch, H.2    Halkier, A.3    Jørgensen, P.4    Helgaker, T.5    Sánchez De Merás, A.6
  • 27
    • 0000419214 scopus 로고    scopus 로고
    • Coupled-cluster calculations of the excitation energies of benzene and the azabenzenes
    • Bene, J. E. D., J. D. Watts and R. J. Bartletta (1997) Coupled-cluster calculations of the excitation energies of benzene and the azabenzenes. J. Chem. Phys. 106, 6051-6060.
    • (1997) J. Chem. Phys. , vol.106 , pp. 6051-6060
    • Bene, J.E.D.1    Watts, J.D.2    Bartletta, R.J.3
  • 28
    • 0027738702 scopus 로고
    • Assignment and vibrational analysis of the 600-nm absorption band in the phenoxyl radical and some of its derivatives
    • Johnston, L. J., N. Mathivanan, F. Negri, W. Siebrand and F. Zerbetto (1993) Assignment and vibrational analysis of the 600-nm absorption band in the phenoxyl radical and some of its derivatives. Can. J. Chem. 71, 1655-1662.
    • (1993) Can. J. Chem. , vol.71 , pp. 1655-1662
    • Johnston, L.J.1    Mathivanan, N.2    Negri, F.3    Siebrand, W.4    Zerbetto, F.5
  • 29
    • 0000917944 scopus 로고
    • A theoretical study on the electric and vibrational structure of the phenoxyl radical
    • Takahashi, J., T. Momose and T. Shida (1994) A theoretical study on the electric and vibrational structure of the phenoxyl radical. Bull. Chem. Soc. Jpn. 67, 964-977.
    • (1994) Bull. Chem. Soc. Jpn. , vol.67 , pp. 964-977
    • Takahashi, J.1    Momose, T.2    Shida, T.3
  • 30
    • 2542430210 scopus 로고    scopus 로고
    • Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional
    • van Faassen, M. and P. L. de Boeij (2004) Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale-Kohn functional. J. Chem. Phys. 120, 8353-8363.
    • (2004) J. Chem. Phys. , vol.120 , pp. 8353-8363
    • Van Faassen, M.1    De Boeij, P.L.2
  • 33
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behavior
    • Becke, A. D. (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38, 3098-3100.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 34
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee, C., W. Yang and R. G. Parr (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785-789.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 35
    • 33751157732 scopus 로고
    • Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
    • Stephens, P. J., F. J. Devlin, C. F. Chabalowski and M. J. Frisch (1994) Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 98, 11 623-11 627.
    • (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
  • 36
    • 0141509423 scopus 로고
    • Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z = 11-18
    • McLean, A. D. and G. S. Chandler (1980) Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z = 11-18. J. Chem. Phys. 72, 5639-5648.
    • (1980) J. Chem. Phys. , vol.72 , pp. 5639-5648
    • McLean, A.D.1    Chandler, G.S.2
  • 37
    • 26844534384 scopus 로고
    • Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
    • Krishnan, R., J. S. Binkley, R. Seeger and J. A. Pople. (1980) Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J. Chem. Phys. 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
  • 39
    • 0004592759 scopus 로고
    • Characterization of C-H-O hydrogen bonds on the basis of the charge density
    • Koch, U. and P. L. A. Popelier (1995) Characterization of C-H-O hydrogen bonds on the basis of the charge density. J. Phys. Chem. 99, 9747-9754.
    • (1995) J. Phys. Chem. , vol.99 , pp. 9747-9754
    • Koch, U.1    Popelier, P.L.A.2
  • 40
    • 33644757256 scopus 로고    scopus 로고
    • AIMPAC [computer program]. Available at: http://www.chemistry.mcmaster. ca/aimpac. Accessed 4 November 2005.
    • AIMPAC [Computer Program]
  • 41
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
    • Dunning, T. H., Jr. (1989) Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90, 1007-1023.
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning Jr., T.H.1
  • 42
    • 3843146349 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
    • Woon, D. E. and T. H. Dunning, Jr. (1993) Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. J. Chem. Phys. 98, 1358-1371.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1358-1371
    • Woon, D.E.1    Dunning Jr., T.H.2
  • 43
    • 0011716330 scopus 로고
    • Potential barrier of PhOH from its microwave spectrum
    • Kojima, T. (1960) Potential barrier of PhOH from its microwave spectrum. J. Phys. Soc. Jpn. 15, 284-287.
    • (1960) J. Phys. Soc. Jpn. , vol.15 , pp. 284-287
    • Kojima, T.1
  • 44
    • 0000687895 scopus 로고
    • Microwave spectra of some isotopically substituted phenols
    • Forest, H. and B. P. Dailey (1966) Microwave spectra of some isotopically substituted phenols. J. Chem. Phys. 45, 1736-1746.
    • (1966) J. Chem. Phys. , vol.45 , pp. 1736-1746
    • Forest, H.1    Dailey, B.P.2
  • 45
    • 0002875435 scopus 로고
    • The 2750-A. electronic band system of phenol. 1. The in-plane vibrational spectrum
    • Bist, H. D., J. C. D. Brand and D. R. Williams (1966) The 2750-A. electronic band system of phenol. 1. The in-plane vibrational spectrum. J. Mol. Spectrosc. 21, 76-98.
    • (1966) J. Mol. Spectrosc. , vol.21 , pp. 76-98
    • Bist, H.D.1    Brand, J.C.D.2    Williams, D.R.3
  • 47
    • 20544461765 scopus 로고
    • 2750-A. band system of phenol. II. Extended vibrational-assignments and band contour analysis
    • Bist, H. D., J. C. D. Brand and D. R. Williams (1967) 2750-A. band system of phenol. II. Extended vibrational-assignments and band contour analysis. J. Mol. Spectrosc. 24, 413-467.
    • (1967) J. Mol. Spectrosc. , vol.24 , pp. 413-467
    • Bist, H.D.1    Brand, J.C.D.2    Williams, D.R.3
  • 48
    • 0002166616 scopus 로고
    • Analysis of microwave and infrared transitions of phenol by rotation-internal rotation theory
    • Mathier, E., D. Welti, A. Bauder and H. H. Guenthard (1971) Analysis of microwave and infrared transitions of phenol by rotation-internal rotation theory. J. Mol. Spectrosc. 37, 63-76.
    • (1971) J. Mol. Spectrosc. , vol.37 , pp. 63-76
    • Mathier, E.1    Welti, D.2    Bauder, A.3    Guenthard, H.H.4
  • 49
    • 0001535443 scopus 로고
    • Microwave spectra of the six mono-carbon-13-substituted phenols and of some monodeuterated species of phenol. Complete substitution structure and absolute dipole moment
    • Larsen, N. W. (1979) Microwave spectra of the six mono-carbon-13- substituted phenols and of some monodeuterated species of phenol. Complete substitution structure and absolute dipole moment. J. Mol. Struct. 51, 175-190.
    • (1979) J. Mol. Struct. , vol.51 , pp. 175-190
    • Larsen, N.W.1
  • 51
    • 3343001853 scopus 로고
    • Molecular structure and ring distortion of phenol. An electron-diffraction study
    • Portalone, G., G. Schultz, A. Domenicano and I. Hargittai (1992) Molecular structure and ring distortion of phenol. An electron-diffraction study. Chem. Phys. Lett. 197, 482-488.
    • (1992) Chem. Phys. Lett. , vol.197 , pp. 482-488
    • Portalone, G.1    Schultz, G.2    Domenicano, A.3    Hargittai, I.4
  • 52
    • 0000222878 scopus 로고
    • Ab initio study of hydrogen bonding in the phenol-water system
    • Feller, D. F. and M. W. Feyereisen (1993) Ab initio study of hydrogen bonding in the phenol-water system. J. Comput. Chem. 14, 1027-1035.
    • (1993) J. Comput. Chem. , vol.14 , pp. 1027-1035
    • Feller, D.F.1    Feyereisen, M.W.2
  • 53
    • 36448999335 scopus 로고
    • Density-functional methods give accurate vibrational frequencies and spin densities for phenoxyl radical
    • Qin, Y. and R. A. Wheeler (1995) Density-functional methods give accurate vibrational frequencies and spin densities for phenoxyl radical. J. Phys. Chem. 102, 1689-1698.
    • (1995) J. Phys. Chem. , vol.102 , pp. 1689-1698
    • Qin, Y.1    Wheeler, R.A.2
  • 54
    • 0030575268 scopus 로고    scopus 로고
    • Theoretical studies of geometric structures of phenol-water clusters and their infrared absorption spectra in the O-H stretching region
    • Watanabe, H. and S. Iwata (1996) Theoretical studies of geometric structures of phenol-water clusters and their infrared absorption spectra in the O-H stretching region. J. Chem. Phys. 105, 420-431.
    • (1996) J. Chem. Phys. , vol.105 , pp. 420-431
    • Watanabe, H.1    Iwata, S.2
  • 55
    • 0031582927 scopus 로고    scopus 로고
    • Proton transfer and solvent reorganization in organic clusters. A theoretical study
    • Siebrand, W., M. Z. Zgierski and Z. K. Smedarchina (1997) Proton transfer and solvent reorganization in organic clusters. A theoretical study. Chem. Phys. Lett. 279, 377-384.
    • (1997) Chem. Phys. Lett. , vol.279 , pp. 377-384
    • Siebrand, W.1    Zgierski, M.Z.2    Smedarchina, Z.K.3
  • 56
    • 0031997933 scopus 로고    scopus 로고
    • A density functional, infrared linear dichroism, and normal coordinate study of phenol and its deuterated derivatives: Revised interpretation of the vibrational spectra
    • Keresztury, G., F. Billes, M. Kubinyi and T. Sundius (1998) A density functional, infrared linear dichroism, and normal coordinate study of phenol and its deuterated derivatives: revised interpretation of the vibrational spectra. J. Phys. Chem. 102, 1371-1380.
    • (1998) J. Phys. Chem. , vol.102 , pp. 1371-1380
    • Keresztury, G.1    Billes, F.2    Kubinyi, M.3    Sundius, T.4
  • 57
    • 84961984968 scopus 로고    scopus 로고
    • Theoretical calculation of accurate absolute and relative gas- and liquid-phase O-H bond dissociation enthalpies of 2-mono- and 2,6-disubstituted phenols, using DFT/B3LYP
    • Bakalbassis, E. G., A. T. Lithoxoidou and A. P. Vafiadis (2003) Theoretical calculation of accurate absolute and relative gas- and liquid-phase O-H bond dissociation enthalpies of 2-mono- and 2,6-disubstituted phenols, using DFT/B3LYP. J. Phys. Chem. A 107, 8594-8606.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 8594-8606
    • Bakalbassis, E.G.1    Lithoxoidou, A.T.2    Vafiadis, A.P.3
  • 58
    • 0027683109 scopus 로고
    • Conformational equilibrium in 3-methoxyphenol: A microwave spectroscopy study
    • Caminati, W., S. Melandri and L. B. Favero (1993) Conformational equilibrium in 3-methoxyphenol: a microwave spectroscopy study. J. Mol. Spectrosc. 161, 427-434.
    • (1993) J. Mol. Spectrosc. , vol.161 , pp. 427-434
    • Caminati, W.1    Melandri, S.2    Favero, L.B.3
  • 59
    • 0034269891 scopus 로고    scopus 로고
    • Spectroscopy and IVR in the S1 state of jet-cooled p-alkoxyphenols
    • Patwari, G. N., S. Doraiswamy and S. Wategaonkar (2000) Spectroscopy and IVR in the S1 state of jet-cooled p-alkoxyphenols. J. Phys. Chem. 104, 8466-8474.
    • (2000) J. Phys. Chem. , vol.104 , pp. 8466-8474
    • Patwari, G.N.1    Doraiswamy, S.2    Wategaonkar, S.3
  • 60
    • 0033095009 scopus 로고    scopus 로고
    • Autoionization-detected infrared spectroscopy of intramolecular hydrogen bonds in aromatic cations. I. Principle and application to fluorophenol and methoxyphenol
    • Fujimaki, E., A. Fujii, T. Ebata and N. Mikami (1999) Autoionization-detected infrared spectroscopy of intramolecular hydrogen bonds in aromatic cations. I. Principle and application to fluorophenol and methoxyphenol. J. Chem. Phys. 110, 4238-4247.
    • (1999) J. Chem. Phys. , vol.110 , pp. 4238-4247
    • Fujimaki, E.1    Fujii, A.2    Ebata, T.3    Mikami, N.4
  • 61
    • 0008398090 scopus 로고
    • Structure cristalline du para-cresol
    • Bois, C. (1966) Structure cristalline du para-cresol. Bull. Soc. Chim. Fr. 12, 4016-4021.
    • (1966) Bull. Soc. Chim. Fr. , vol.12 , pp. 4016-4021
    • Bois, C.1
  • 62
    • 4243408951 scopus 로고
    • Structure du p-cresol a basse temperature
    • Bois, C. (1970) Structure du p-cresol a basse temperature. Acta Crystallogr., Sect. B: Struct. Sci 26, 2086-2092.
    • (1970) Acta Crystallogr., Sect. B: Struct. Sci. , vol.26 , pp. 2086-2092
    • Bois, C.1
  • 65
    • 0019301059 scopus 로고
    • Antioxidant activity of vitamin e and related phenols. Importance of stereoelectronic factors
    • Burton, G. W., Y. L. Page, E. J. Gabe and K. U. Ingold (1980) Antioxidant activity of vitamin E and related phenols. Importance of stereoelectronic factors. J. Am. Chem. Soc. 102, 7791-7792.
    • (1980) J. Am. Chem. Soc. , vol.102 , pp. 7791-7792
    • Burton, G.W.1    Page, Y.L.2    Gabe, E.J.3    Ingold, K.U.4
  • 67
    • 36849141854 scopus 로고
    • Classification of spectra of cata-condensed hydrocarbons
    • Platt, J. R. (1949) Classification of spectra of cata-condensed hydrocarbons. J. Chem. Phys. 17, 484-495.
    • (1949) J. Chem. Phys. , vol.17 , pp. 484-495
    • Platt, J.R.1
  • 68
    • 0042106817 scopus 로고
    • Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. I. First row atoms
    • Widmark, P. O., P. Malmqvist and B. O. Roos (1990) Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. I. First row atoms. Theor. Chim. Acta 77, 291-306.
    • (1990) Theor. Chim. Acta , vol.77 , pp. 291-306
    • Widmark, P.O.1    Malmqvist, P.2    Roos, B.O.3
  • 69
    • 33748497962 scopus 로고
    • General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms
    • Almlöf, J. and P. R. Taylor (1987) General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms. J. Chem. Phys. 86, 4070-4077.
    • (1987) J. Chem. Phys. , vol.86 , pp. 4070-4077
    • Almlöf, J.1    Taylor, P.R.2
  • 70
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P., K. Burke and M. Ernzerhof (1996) Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3


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