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Volumn 54, Issue 9, 2009, Pages 2517-2526

Experimental and computational thermochemical study of the three monofluorophenol isomers

Author keywords

[No Author keywords available]

Indexed keywords

2-FLUOROPHENOL; 4-FLUOROPHENOL; BASIS SETS; CALCULATED VALUES; CALVET MICROCALORIMETRY; CONDENSED PHASE; ENTHALPIES OF FORMATION; EXPERIMENTAL VALUES; GASEOUS PHASE; GASPHASE; HIGH TEMPERATURE; HYBRID EXCHANGE; LEVEL DENSITY; MOLAR ENERGY; MOLAR ENTHALPY; ROTATING BOMB COMBUSTION CALORIMETRY; STANDARD MOLAR ENTHALPY;

EID: 70349679116     PISSN: 00219568     EISSN: None     Source Type: Journal    
DOI: 10.1021/je9000872     Document Type: Article
Times cited : (22)

References (90)
  • 1
    • 0035186746 scopus 로고    scopus 로고
    • Antioxidant activity and phenolic compounds in selected herbs
    • Zheng, W.;Wang, S. Y. Antioxidant Activity and Phenolic Compounds in Selected Herbs. J. Agric. Food Chem. 2001, 49, 5165-5170.
    • (2001) J. Agric. Food Chem. , vol.49 , pp. 5165-5170
    • Zheng, W.1    Wang, S.Y.2
  • 2
    • 33846194058 scopus 로고    scopus 로고
    • Antioxidant capacity, phenol, anthocyanin and ascorbic acid contents in raspberries, blackberries, red currants, gooseberries and cornelian cherries
    • Pantelidis, G. E.; Vasilakakis, M.; Manganaris, G. A.; Diamantidis, Gr. Antioxidant Capacity, Phenol, Anthocyanin and Ascorbic acid Contents in Raspberries, Blackberries, Red Currants, Gooseberries and Cornelian Cherries. Food Chem. 2007, 102, 777-783.
    • (2007) Food Chem. , vol.102 , pp. 777-783
    • Pantelidis, G.E.1    Vasilakakis, M.2    Manganaris, G.A.3    Diamantidis, Gr.4
  • 3
    • 84962429291 scopus 로고    scopus 로고
    • Antioxidant properties of phenolic compounds: H-atom versus electron transfer mechanism
    • Leopoldini, M.; Marino, T.; Russo, N.; Toscano, M. Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism. J. Phys. Chem. A 2004, 108, 4916-4922.
    • (2004) J. Phys. Chem. A , vol.108 , pp. 4916-4922
    • Leopoldini, M.1    Marino, T.2    Russo, N.3    Toscano, M.4
  • 5
    • 0033607761 scopus 로고    scopus 로고
    • Thermochemical and theoretical study of tert-butyl and di-tert-butylphenol isomers
    • Ribeiro da Silva, M. A. V.; Matos, M. A. R.; Morais, V. M. F.; Miranda, M. S. Thermochemical and Theoretical Study of tert-Butyl and Di-tert-butylphenol Isomers. J. Org. Chem. 1999, 64, 8816-8820.
    • (1999) J. Org. Chem. , vol.64 , pp. 8816-8820
    • Da Silva, M.A.V.R.1    Matos, M.A.R.2    Morais, V.M.F.3    Miranda, M.S.4
  • 6
    • 0037618688 scopus 로고    scopus 로고
    • Standard enthalpies of formation of 2, 6-Di-Tert-butyl-4-methylphenol and 3, 5-Di-Tert-butylphenol and their phenoxy radicals
    • Ribeiro da Silva, M. A. V.; Matos, M. A. R.; Miranda, M. S.; Sousa, M. H. F. A.; Santos, R. M. B.; Bizarro, M. M.; Simões, J. A. M. Standard Enthalpies of Formation of 2, 6-Di-Tert-butyl-4-methylphenol and 3, 5-Di-Tert-butylphenol and their Phenoxy Radicals. Struct. Chem. 2001, 12, 171-181.
    • (2001) Struct. Chem. , vol.12 , pp. 171-181
    • Da Silva, M.A.V.R.1    Matos, M.A.R.2    Miranda, M.S.3    Sousa, M.H.F.A.4    Santos, R.M.B.5    Bizarro, M.M.6    Simões, J.A.M.7
  • 7
    • 3543070087 scopus 로고    scopus 로고
    • Thermochemical study of the cyanophenol isomers
    • Matos, M. A. R.; Miranda, M. S.; Morais, V. M. F. Thermochemical Study of the Cyanophenol Isomers. Struct. Chem. 2004, 15, 99-112.
    • (2004) Struct. Chem. , vol.15 , pp. 99-112
    • Matos, M.A.R.1    Miranda, M.S.2    Morais, V.M.F.3
  • 8
    • 0038699072 scopus 로고    scopus 로고
    • Thermochemical study of the methoxy- and dimethoxyphenol isomers
    • Matos, M. A. R.; Miranda, M. S.; Morais, V. M. F. Thermochemical Study of the Methoxy- and Dimethoxyphenol Isomers. J. Chem. Eng. Data 2003, 48, 669-679.
    • (2003) J. Chem. Eng. Data , vol.48 , pp. 669-679
    • Matos, M.A.R.1    Miranda, M.S.2    Morais, V.M.F.3
  • 9
    • 40949092312 scopus 로고    scopus 로고
    • 3, 4, 5-Trimethoxyphenol: A combined experimental and theoretical thermochemical investigation of its antioxidant capacity
    • Matos, M. A. R.; Miranda, M. S.; Morais, V. M. F. 3, 4, 5-Trimethoxyphenol: A Combined Experimental and Theoretical Thermochemical Investigation of Its Antioxidant Capacity. J. Chem. Thermodyn. 2008, 40, 625-631.
    • (2008) J. Chem. Thermodyn. , vol.40 , pp. 625-631
    • Matos, M.A.R.1    Miranda, M.S.2    Morais, V.M.F.3
  • 10
    • 2342625167 scopus 로고    scopus 로고
    • Standard molar enthalpies of formation of the methoxynitrophenol Isomers: A combined experimental and theoretical investigation
    • Miranda, M. S.; Morais, V. M. F.; Matos, M. A. R. Standard Molar Enthalpies of Formation of the Methoxynitrophenol Isomers: a Combined Experimental and Theoretical Investigation. J. Chem. Thermodyn. 2004, 36, 431-436.
    • (2004) J. Chem. Thermodyn. , vol.36 , pp. 431-436
    • Miranda, M.S.1    Morais, V.M.F.2    Matos, M.A.R.3
  • 11
    • 0009560403 scopus 로고
    • Thermodynamic properties of fluorine compounds. 9. Enthalpies of formation of some compounds containing the pentafluorophenyl group
    • Cox, J. D.; Gundry, H. A.; Harrop, D.; Head, A. J. Thermodynamic properties of fluorine compounds. 9. Enthalpies of formation of some compounds containing the pentafluorophenyl group. J. Chem. Thermodyn. 1969, 1, 77-87.
    • (1969) J. Chem. Thermodyn. , vol.1 , pp. 77-87
    • Cox, J.D.1    Gundry, H.A.2    Harrop, D.3    Head, A.J.4
  • 12
    • 0001440431 scopus 로고
    • Heats of combustion of some organic compounds containing chlorine
    • Sinke, G. C.; Stull, D. R. Heats of Combustion of Some Organic Compounds Containing Chlorine. J. Phys. Chem. 1958, 62, 397-401.
    • (1958) J. Phys. Chem. , vol.62 , pp. 397-401
    • Sinke, G.C.1    Stull, D.R.2
  • 13
    • 33947609330 scopus 로고    scopus 로고
    • Thermochemical parameters of the chloronitrophenol isomers: A combined experimental and theoretical investigation
    • Morais, V. M. F.; Miranda, M. S.; Matos, M. A. R. Thermochemical Parameters of the Chloronitrophenol Isomers: A Combined Experimental and Theoretical Investigation. J. Chem. Eng. Data 2007, 52, 627-634.
    • (2007) J. Chem. Eng. Data , vol.52 , pp. 627-634
    • Morais, V.M.F.1    Miranda, M.S.2    Matos, M.A.R.3
  • 14
    • 33846804387 scopus 로고    scopus 로고
    • The thermodynamics of the isomerization of cyanophenol and cyanothiophenol compounds
    • Gomes, J. R. B.; Liebman, J. F.; Ribeiro da Silva, M. A. V. The thermodynamics of the isomerization of cyanophenol and cyanothiophenol compounds. Struct. Chem. 2007, 18, 15-23.
    • (2007) Struct. Chem. , vol.18 , pp. 15-23
    • Gomes, J.R.B.1    Liebman, J.F.2    Da Silva, M.A.V.R.3
  • 15
    • 0001258842 scopus 로고
    • Standard enthalpies of combustion of the six dichlorophenols by rotating- bomb calorimetry
    • Ribeiro da Silva, M. A. V.; Ferrão, M. L. C. C. H.; Jiye, F. Standard Enthalpies of Combustion of the Six Dichlorophenols by Rotating- Bomb Calorimetry. J. Chem. Thermodyn. 1994, 26, 839-846.
    • (1994) J. Chem. Thermodyn. , vol.26 , pp. 839-846
    • Da Silva, M.A.V.R.1    Ferrão, M.L.C.C.H.2    Jiye, F.3
  • 16
    • 0037434802 scopus 로고    scopus 로고
    • Gas-phase thermodynamic properties of dichlorophenols determined from density functional theory calculations
    • Gomes, J. R. B.; Ribeiro da Silva, M. A. V. Gas-Phase Thermodynamic Properties of Dichlorophenols Determined from Density Functional Theory Calculations. J. Phys. Chem. A 2003, 107, 869-874.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 869-874
    • Gomes, J.R.B.1    Da Silva, M.A.V.R.2
  • 17
    • 29244433821 scopus 로고
    • Etudes thermochimiques sur les combinaisons organiques fluorees
    • Swarts, F. Etudes thermochimiques sur les combinaisons organiques fluorees. J. Chim. Phys. 1919, 17, 3-70.
    • (1919) J. Chim. Phys. , vol.17 , pp. 3-70
    • Swarts, F.1
  • 19
    • 33845864439 scopus 로고    scopus 로고
    • Degradation of mono-fluorophenols by an acclimated activated sludge
    • DOI 10.1007/s10532-005-9035-5
    • Chaojie, Z.; Qi, Z.; Ling, C.; Yuan, Y.; Hui, Y. Degradation of Mono- Fluorophenols by an Acclimated Activated Sludge. Biodegradation 2007, 18, 51-61. (Pubitemid 46020889)
    • (2007) Biodegradation , vol.18 , Issue.1 , pp. 51-61
    • Chaojie, Z.1    Qi, Z.2    Ling, C.3    Yuan, Y.4    Hui, Y.5
  • 20
    • 33847029573 scopus 로고    scopus 로고
    • Biodegradation of meta-fluorophenol by an acclimated activated sludge
    • DOI 10.1016/j.jhazmat.2006.07.002, PII S0304389406007965
    • Chaojie, Z.; Qi, Z.; Ling, C.; Zhichao, W.; Bin, X. Biodegradation of Meta-fluorophenol by an Acclimated Activated Sludge. J. Hazard. Mater. 2007, 141, 295-300. (Pubitemid 46273189)
    • (2007) Journal of Hazardous Materials , vol.141 , Issue.1 , pp. 295-300
    • Chaojie, Z.1    Qi, Z.2    Ling, C.3    Zhichao, W.4    Bin, X.5
  • 21
    • 0043247207 scopus 로고
    • Synthesis and herbicidal activity of phenylproparginols
    • Parlow, J. J.; Clark, R. D. Synthesis and Herbicidal Activity of Phenylproparginols. J. Agric. Food Chem. 1994, 42, 2600-2609.
    • (1994) J. Agric. Food Chem. , vol.42 , pp. 2600-2609
    • Parlow, J.J.1    Clark, R.D.2
  • 22
    • 0032561372 scopus 로고    scopus 로고
    • Inhibitors of Acyl-CoA:Cholesterol O-Acyltransferase. 3. Discovery of a novel series of N-Alkyl-N-[(fluorophenoxy)benzyl]-N′-arylureas with weak toxicological effects on adrenal glands
    • Tanaka, A.; Terasawa, T.; Hagihara, H.; Ishibe, N.; Sawada, M.; Sakuma, Y.; Hashimoto, M.; Takasugi, H.; Tanaka, H. Inhibitors of Acyl-CoA:Cholesterol O-Acyltransferase. 3. Discovery of a Novel Series of N-Alkyl-N-[(fluorophenoxy) benzyl]-N′-arylureas with Weak Toxicological Effects on Adrenal Glands. J. Med. Chem. 1998, 41, 4408-4420.
    • (1998) J. Med. Chem. , vol.41 , pp. 4408-4420
    • Tanaka, A.1    Terasawa, T.2    Hagihara, H.3    Ishibe, N.4    Sawada, M.5    Sakuma, Y.6    Hashimoto, M.7    Takasugi, H.8    Tanaka, H.9
  • 24
    • 70349702382 scopus 로고    scopus 로고
    • 4-Fluorophenol: A key intermediate for agrochemicals and pharmaceuticals
    • Mercier, C.; Youmans, P. 4-Fluorophenol: A key Intermediate for Agrochemicals and Pharmaceuticals. Ind. Chem. Lib. 1996, 8, 293-300.
    • (1996) Ind. Chem. Lib. , vol.8 , pp. 293-300
    • Mercier, C.1    Youmans, P.2
  • 25
    • 0001161617 scopus 로고    scopus 로고
    • Energetics of the O-H bond in phenol and substituted phenols: A critical evaluation of literature data
    • Borges dos Santos, R. M.; Martinho Simões, J. A. Energetics of the O-H Bond in Phenol and Substituted Phenols: A Critical Evaluation of Literature Data. J. Phys. Chem. Ref. Data 1998, 27, 707-739.
    • (1998) J. Phys. Chem. Ref. Data , vol.27 , pp. 707-739
    • Dos Santos, R.M.B.1    Simões, J.A.M.2
  • 26
    • 0000451316 scopus 로고
    • Dissociation of substituted anisoles: Substituent effects on bond strengths
    • Survan, M. M.; Kafafi, S. A.; Stein, S. E. Dissociation of Substituted Anisoles: Substituent Effects on Bond Strengths. J. Am. Chem. Soc. 1989, 111, 4594-4600.
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 4594-4600
    • Survan, M.M.1    Kafafi, S.A.2    Stein, S.E.3
  • 28
  • 29
    • 0025290259 scopus 로고
    • The one-electron reduction potential of 4-substituted phenoxyl radicals in water
    • Lind, J.; Shen, X.; Eriksen, T. E.; Merenyi, G. The One-Electron Reduction Potential of 4-Substituted Phenoxyl Radicals in Water. J. Am. Chem. Soc. 1990, 112, 479-482.
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 479-482
    • Lind, J.1    Shen, X.2    Eriksen, T.E.3    Merenyi, G.4
  • 30
    • 0000134806 scopus 로고    scopus 로고
    • 3 bond dissociation energies in phenol and anisole
    • 3 Bond Dissociation Energies in Phenol and Anisole. J. Org. Chem. 1996, 61, 7904-7910.
    • (1996) J. Org. Chem. , vol.61 , pp. 7904-7910
    • Wu, Y.-D.1    Lai, D.K.W.2
  • 31
    • 0036086494 scopus 로고    scopus 로고
    • Protonation of fluorophenols and fluoroanisoles in the gas phase: Experiment and theory
    • Bogdanov, B.; Duijn, D.; Ingemann, S.; Hammerum, S. Protonation of Fluorophenols and Fluoroanisoles in the Gas Phase: Experiment and Theory. Phys. Chem. Chem. Phys. 2002, 4, 2904-2910.
    • (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 2904-2910
    • Bogdanov, B.1    Duijn, D.2    Ingemann, S.3    Hammerum, S.4
  • 33
    • 19944393521 scopus 로고    scopus 로고
    • Structures of the monofluoro- and monochloro-phenols at low temperature and high pressure
    • Oswald, I. D. H.; Allan, D. R.; Samuel Motherwell, W. D.; Parsons, S. Structures of the Monofluoro- and Monochloro-phenols at Low Temperature and High Pressure. Acta Crystallogr. 2005, B61, 69-79.
    • (2005) Acta Crystallogr. , vol.B61 , pp. 69-79
    • Oswald, I.D.H.1    Allan, D.R.2    Motherwell, W.D.S.3    Parsons, S.4
  • 34
    • 19944414360 scopus 로고    scopus 로고
    • Realizing predicted crystal structures at extreme conditions: The chlorophenol and 4-fluorophenol
    • Oswald, I. D. H.; Allan, D. R.; Motherwell, W. D. S.; Parsons, S. Realizing Predicted Crystal Structures at Extreme Conditions: The Chlorophenol and 4-Fluorophenol. Cryst. Growth Des. 2005, 5, 1055-1071.
    • (2005) Cryst. Growth Des. , vol.5 , pp. 1055-1071
    • Oswald, I.D.H.1    Allan, D.R.2    Motherwell, W.D.S.3    Parsons, S.4
  • 35
  • 37
    • 0011718022 scopus 로고
    • Microwave spectrum of deuterated trans-3-fluorophenol
    • Jaman, A. I.; Chatterjee, N.; Ghosh, D. K. Microwave Spectrum of Deuterated trans-3-Fluorophenol. J. Mol. Struct. 1982, 82, 17-21.
    • (1982) J. Mol. Struct. , vol.82 , pp. 17-21
    • Jaman, A.I.1    Chatterjee, N.2    Ghosh, D.K.3
  • 38
    • 34548491196 scopus 로고    scopus 로고
    • Microwave spectrum of trans 3-fluorophenol in excited torsional states
    • Jaman, A. I. Microwave Spectrum of trans 3-Fluorophenol in Excited Torsional States. J. Mol. Spectrosc. 2007, 245, 21-25.
    • (2007) J. Mol. Spectrosc. , vol.245 , pp. 21-25
    • Jaman, A.I.1
  • 39
    • 0038172266 scopus 로고    scopus 로고
    • Molecular structure and infrared spectra of 4-fluorophenol: A combined theoretical and spectroscopic study
    • Zierkiewicz, W.; Michalska, D.; Czarnik-Matusewicz, B.; Rospenk, M. Molecular Structure and Infrared Spectra of 4-Fluorophenol: A Combined Theoretical and Spectroscopic Study. J. Phys. Chem. A 2003, 107, 4547-4554.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 4547-4554
    • Zierkiewicz, W.1    Michalska, D.2    Czarnik-Matusewicz, B.3    Rospenk, M.4
  • 40
    • 0002372693 scopus 로고
    • Microwave spectra and internal rotation of 4-fluorophenol, 4-chlorophenol and 4-bromophenol
    • Larsen, N. W. Microwave Spectra and Internal Rotation of 4-Fluorophenol, 4-Chlorophenol and 4-Bromophenol. J. Mol. Struct. 1986, 144, 83-99.
    • (1986) J. Mol. Struct. , vol.144 , pp. 83-99
    • Larsen, N.W.1
  • 41
    • 0002377380 scopus 로고
    • Far-infrared gas spectra of phenol, 4-fluorophenol, thiophenol and some deuterated species: Barrier to internal rotation
    • Larsen, N. W.; Nicolaisen, F. M. Far-Infrared Gas Spectra of Phenol, 4-Fluorophenol, Thiophenol and Some Deuterated species: Barrier to Internal Rotation. J. Mol. Struct. 1974, 22, 29-43.
    • (1974) J. Mol. Struct. , vol.22 , pp. 29-43
    • Larsen, N.W.1    Nicolaisen, F.M.2
  • 42
  • 43
    • 0001062121 scopus 로고
    • Microwave spectral study of 2-fluorophenol: Cis conformer
    • Dutta, A.; Jaman, A. I.; Nandi, R. N. Microwave Spectral Study of 2-Fluorophenol: cis Conformer. J. Mol. Spectrosc. 1985, 114, 274-279.
    • (1985) J. Mol. Spectrosc. , vol.114 , pp. 274-279
    • Dutta, A.1    Jaman, A.I.2    Nandi, R.N.3
  • 44
    • 0002577602 scopus 로고
    • Molecular structure of 2-fluorophenol and 2, 6- difluorophenol from gas-phase electron diffraction
    • Vajda, E.; Hargittai, I. Molecular Structure of 2-Fluorophenol and 2, 6- Difluorophenol from Gas-Phase Electron Diffraction. J. Phys. Chem. 1993, 97, 70-76.
    • (1993) J. Phys. Chem. , vol.97 , pp. 70-76
    • Vajda, E.1    Hargittai, I.2
  • 45
    • 34250023189 scopus 로고    scopus 로고
    • Vibrational spectroscopic study of 2-fluorophenol and 2, 3, 5, 6- tetrafluorohydroquinone
    • Kovács, A.; Izvekov, V.; Keresztury, G.; Nielsen, C. J.; Klæboe, P. Vibrational Spectroscopic Study of 2-Fluorophenol and 2, 3, 5, 6- Tetrafluorohydroquinone. Chem. Phys. 2007, 335, 205-214.
    • (2007) Chem. Phys. , vol.335 , pp. 205-214
    • Kovács, A.1    Izvekov, V.2    Keresztury, G.3    Nielsen, C.J.4    Klæboe, P.5
  • 46
    • 34548289882 scopus 로고    scopus 로고
    • Vibrational overtone spectra of o-fluorophenol and the "Anomalous" order of intramolecular hydrogen bonding strengths
    • John, U.; Kuriakose, S.; Nair, K. P. R. Vibrational Overtone Spectra of o-Fluorophenol and the "Anomalous" Order of Intramolecular Hydrogen Bonding Strengths. Spectrochim. Acta, Part A 2007, 68, 331-336.
    • (2007) Spectrochim. Acta, Part A , vol.68 , pp. 331-336
    • John, U.1    Kuriakose, S.2    Nair, K.P.R.3
  • 47
    • 33947091615 scopus 로고
    • Torsional frequencies and enthalpies of intramolecular hydrogen bonds of o-halophenols
    • Carlson, G. L.; Fateley, W. G.; Manocha, A. S.; Bentley, F. F. Torsional frequencies and enthalpies of intramolecular hydrogen bonds of o-halophenols. J. Phys. Chem. 1972, 76, 1553-1557.
    • (1972) J. Phys. Chem. , vol.76 , pp. 1553-1557
    • Carlson, G.L.1    Fateley, W.G.2    Manocha, A.S.3    Bentley, F.F.4
  • 48
    • 0346650701 scopus 로고
    • Hydrogen bonding in 2-fluorophenol, and rotation about the C-O bond: A molecular orbital study
    • George, P.; Bock, C. W.; Trachtman, M. Hydrogen Bonding in 2-Fluorophenol, and Rotation About the C---O Bond: A Molecular Orbital Study. J. Mol. Struct. (Theochem) 1987, 152, 35-53.
    • (1987) J. Mol. Struct. (Theochem) , vol.152 , pp. 35-53
    • George, P.1    Bock, C.W.2    Trachtman, M.3
  • 49
    • 0001093054 scopus 로고    scopus 로고
    • Intramolecular hydrogen bonding in fluorophenol derivatives: 2-Fluorophenol, 2, 6-difluorophenol, and 2, 3, 5, 6-tetrafluorohydroquinone
    • Kovács, A.; Macsari, I.; Hargittai, I. Intramolecular Hydrogen Bonding in Fluorophenol Derivatives: 2-Fluorophenol, 2, 6-Difluorophenol, and 2, 3, 5, 6-Tetrafluorohydroquinone. J. Phys. Chem. A 1999, 103, 3110-3114.
    • (1999) J. Phys. Chem. A , vol.103 , pp. 3110-3114
    • Kovács, A.1    Macsari, I.2    Hargittai, I.3
  • 50
    • 0037136807 scopus 로고    scopus 로고
    • A DFT study on intramolecular hydrogen bonding in 2-substituted Phenols: Conformations, enthalpies, and correlation with solute parameters
    • Korth, H.-G.; de Heer, M. I.; Mulder, P. A DFT Study on Intramolecular Hydrogen Bonding in 2-Substituted Phenols: Conformations, Enthalpies, and Correlation with Solute Parameters. J. Phys. Chem. A 2002, 106, 8779-8789.
    • (2002) J. Phys. Chem. A , vol.106 , pp. 8779-8789
    • Korth, H.-G.1    De Heer, M.I.2    Mulder, P.3
  • 51
    • 0003352144 scopus 로고
    • A method for estimating the enthalpies of formation of benzene derivatives in the gas state
    • June
    • Cox, J. D. A Method for Estimating the Enthalpies of Formation of Benzene Derivatives in the Gas State. NPL Report CHEM 83; June 1978.
    • (1978) NPL Report CHEM 83
    • Cox, J.D.1
  • 52
    • 70349703845 scopus 로고
    • Basic principles of combustion calorimetry
    • Sunner, S., Månsson, M., Eds.; Pergamon: Oxford
    • Sunner, S. Basic Principles of Combustion Calorimetry. In Experimental Chemical Thermodynamics; Sunner, S., Månsson, M., Eds.; Pergamon: Oxford, 1979; Vol 1, pp 14-34.
    • (1979) Experimental Chemical Thermodynamics , vol.1 , pp. 14-34
    • Sunner, S.1
  • 53
    • 70349716191 scopus 로고
    • Graduation Thesis, Faculty of Science, University of Porto
    • Vale, M. L. C. Graduation Thesis, Faculty of Science, University of Porto, 1989.
    • (1989)
    • Vale, M.L.C.1
  • 54
    • 70349713151 scopus 로고
    • Sc. Thesis Faculty of Science, University of Porto
    • Silva, A. M. R. O. A. M. Sc. Thesis, Faculty of Science, University of Porto, 1993.
    • (1993)
  • 55
    • 0042473208 scopus 로고    scopus 로고
    • Standard molar enthalpies of formation, vapour pressures, and enthalpies of sublimation of 2-Chloro-4-nitroaniline and 2-Chloro-5-nitroaniline
    • Ribeiro da Silva, M. A. V.; Spencer, S.; Lima, L. M.; Amaral, L. M. P. F.; Ferreira, A. I. M. C. L.; Gomes, J. R. B. Standard Molar Enthalpies of Formation, Vapour Pressures, and Enthalpies of Sublimation of 2-Chloro-4-nitroaniline and 2-Chloro-5-nitroaniline. J. Chem. Thermodyn. 2003, 35, 1343-1359.
    • (2003) J. Chem. Thermodyn. , vol.35 , pp. 1343-1359
    • Da Silva, M.A.V.R.1    Spencer, S.2    Lima, L.M.3    Amaral, L.M.P.F.4    Ferreira, A.I.M.C.L.5    Gomes, J.R.B.6
  • 56
    • 70349716193 scopus 로고
    • Ph. D. Thesis, University of Porto
    • Santos, L. M. N. B. F. Ph. D. Thesis, University of Porto, 1995.
    • (1995)
    • Santos, L.M.N.B.F.1
  • 57
    • 33947416877 scopus 로고
    • Combustion calorimetry of organic fluorine compounds by a rotating-bomb method
    • Good, W. D.; Scott, D. W.; Waddington, G. Combustion Calorimetry of Organic Fluorine Compounds by a Rotating-Bomb Method. J. Phys. Chem. 1956, 60, 1080-1089.
    • (1956) J. Phys. Chem. , vol.60 , pp. 1080-1089
    • Good, W.D.1    Scott, D.W.2    Waddington, G.3
  • 60
    • 33947392598 scopus 로고    scopus 로고
    • Combined experimental and computational study of the thermochemistry of the fluoroaniline isomers
    • Ribeiro da Silva, M. A. V.; Ferreira, A. I. M. C. L.; Gomes, J. R. B. Combined Experimental and Computational Study of the Thermochemistry of the Fluoroaniline Isomers. J. Phys. Chem. B 2007, 111, 2052-2061.
    • (2007) J. Phys. Chem. B , vol.111 , pp. 2052-2061
    • Da Silva, M.A.V.R.1    Ferreira, A.I.M.C.L.2    Gomes, J.R.B.3
  • 63
    • 37049056850 scopus 로고
    • The heats of combustion of the four isomeric butyl alcohols
    • Skinner, H. A.; Snelson, A. The Heats of Combustion of the Four Isomeric Butyl Alcohols. Trans. Faraday Soc. 1960, 56, 1776-1783.
    • (1960) Trans. Faraday Soc. , vol.56 , pp. 1776-1783
    • Skinner, H.A.1    Snelson, A.2
  • 66
    • 0003075914 scopus 로고
    • Standard states and corrections for combustions in a bomb at constant volume
    • Rossini, F. D., Ed.; Interscience: New York
    • Hubbard, W. N.; Scott, D. W.; Waddington, G. Standard States and Corrections for Combustions in a Bomb at Constant Volume. In Experimental Thermochemistry; Rossini, F. D., Ed.; Interscience: New York, 1956; Vol.1, pp 75-128.
    • (1956) Experimental Thermochemistry , vol.1 , pp. 75-128
    • Hubbard, W.N.1    Scott, D.W.2    Waddington, G.3
  • 67
    • 0000877293 scopus 로고
    • Thermodynamic properties of fluorine compounds. Part 1. Heats of combustion of p-fluorobenzoic acid, pentafluorobenzoic acid, hexafluorobenzene and decafluorocyclohexene
    • Cox, J. D.; Gundry, H. A.; Head, A. J. Thermodynamic Properties of Fluorine Compounds. Part 1. Heats of Combustion of p-Fluorobenzoic Acid, Pentafluorobenzoic acid, Hexafluorobenzene and Decafluorocyclohexene. Trans. Faraday Soc. 1964, 60, 653-665.
    • (1964) Trans. Faraday Soc. , vol.60 , pp. 653-665
    • Cox, J.D.1    Gundry, H.A.2    Head, A.J.3
  • 70
  • 71
    • 33750896653 scopus 로고    scopus 로고
    • Atomic weights of the elements 2005 (IUPAC Technical Report)
    • Wieser, M. E. Atomic Weights of the Elements 2005 (IUPAC Technical Report). Pure Appl. Chem. 2006, 78, 2051-2066.
    • (2006) Pure Appl. Chem. , vol.78 , pp. 2051-2066
    • Wieser, M.E.1
  • 74
    • 2342655037 scopus 로고    scopus 로고
    • Measurement of enthalpies of sublimation by drop method in a calvet type calorimeter: Design and test of a new system
    • Santos, L. M. N. B. F.; Schröder, B.; Fernandes, O. O. P.; Ribeiro da Silva, M. A. V. Measurement of Enthalpies of Sublimation by Drop Method in a Calvet Type Calorimeter: Design and Test of a New System. Thermochim. Acta 2004, 415, 15-20.
    • (2004) Thermochim. Acta , vol.415 , pp. 15-20
    • Santos, L.M.N.B.F.1    Schröder, B.2    Fernandes, O.O.P.3    Da Silva, M.A.V.R.4
  • 75
    • 0035982010 scopus 로고    scopus 로고
    • Enthalpies of sublimation of organic and organometallic compounds, 1910-2001
    • Chickos, J. S.; Acree, W. E., Jr. Enthalpies of Sublimation of Organic and Organometallic Compounds, 1910-2001. J. Phys. Chem. Ref. Data 2002, 31, 537-698.
    • (2002) J. Phys. Chem. Ref. Data , vol.31 , pp. 537-698
    • Chickos, J.S.1    Acree Jr., W.E.2
  • 76
    • 30244446586 scopus 로고    scopus 로고
    • Enthalpies of vaporization of organic and organometallic compounds 1880-2002
    • Chickos, J. S.; Acree, W. E., Jr. Enthalpies of Vaporization of Organic and Organometallic Compounds, 1880-2002. J. Phys. Chem. Ref. Data 2003, 32, 519-878.
    • (2003) J. Phys. Chem. Ref. Data , vol.32 , pp. 519-878
    • Chickos, J.S.1    Acree Jr., W.E.2
  • 78
    • 0039021077 scopus 로고
    • The enthalpies of solution and neutralization of HF(l); enthalpies of dilution and derived thermodynamic properties of HF(aq)
    • Johnson, G. K.; Smith, P. N.; Hubbard, W. N. The Enthalpies of Solution and Neutralization of HF(l); Enthalpies of Dilution and Derived Thermodynamic Properties of HF(aq). J. Chem. Thermodyn. 1973, 5, 793-809.
    • (1973) J. Chem. Thermodyn. , vol.5 , pp. 793-809
    • Johnson, G.K.1    Smith, P.N.2    Hubbard, W.N.3
  • 83
    • 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
  • 84
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behaviour
    • Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behaviour. Phys. ReV. A 1988, 38, 3098-3100.
    • (1988) Phys. ReV. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 85
    • 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
  • 86
    • 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
  • 87
    • 36649020243 scopus 로고    scopus 로고
    • An evaluation of harmonic vibrational frequency scale factors
    • Merrick, J. P.; Moran, D.; Radom, L. An Evaluation of Harmonic Vibrational Frequency Scale Factors. J. Phys. Chem. A 2007, 111, 11683-11700.
    • (2007) J. Phys. Chem. A , vol.111 , pp. 11683-11700
    • Merrick, J.P.1    Moran, D.2    Radom, L.3
  • 88
    • 58149248025 scopus 로고    scopus 로고
    • Experimental and computational study on the molecular energetics of the three monofluoroanisole isomers
    • 361-266
    • Ribeiro da Silva, M. A. V.; Lobo Ferreira, A. I. M. C. Experimental and Computational Study on the Molecular Energetics of the Three Monofluoroanisole Isomers. J. Chem. Thermodyn. 2009, 41, 361-1266
    • (2009) J. Chem. Thermodyn. , vol.41
    • Da Silva, M.A.V.R.1    Ferreira, A.I.M.C.L.2
  • 89
    • 0031997933 scopus 로고    scopus 로고
    • Density functional, infrared linear dichroism and normal coordinate study of phenol and its deuterated derivatives: Revised interpretation of the vibrational spectra
    • Keresztury, G.; Billes, F.; Kubinyi, M.; Sundius, T. 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. A 1998, 102, 1371-1380.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 1371-1380
    • Keresztury, G.1    Billes, F.2    Kubinyi, M.3    Sundius, T.A.4
  • 90
    • 10844251015 scopus 로고    scopus 로고
    • Energetics of intramolecular hydrogen bonding in di-substituted benzenes by the ortho-para method
    • Estácio, S. G.; Cabral do Couto, P.; Costa Cabral, B. J.; Minas da Piedade, M. E.; Martinho Simões, J. A. Energetics of Intramolecular Hydrogen Bonding in Di-substituted Benzenes by the ortho-para Method. J. Phys. Chem. A 2004, 108, 10834-10843.
    • (2004) J. Phys. Chem. A , vol.108 , pp. 10834-10843
    • Estácio, S.G.1    Do Couto, P.C.2    Cabral, B.J.C.3    Da Piedade, M.E.M.4    Simões, J.A.M.5


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