Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions

Quantum-chemical modeling of the spatial and electronic structure of asphaltenes containing different numbers of electron-withdrawing substituents used the DFT/B3LYP-6-31G(d,p) method to predict the reactivity of petroleum asphaltenes upon their chemical modification. The change of torsion angle of...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Shabalin, K. V. [verfasserIn] Neklyudov, V. V. [verfasserIn] Foss, L. E. [verfasserIn] Borisov, D. N. [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	quantum-chemical modeling asphaltenes reactivity electrophilic substitution

Übergeordnetes Werk:	Enthalten in: Chemistry and technology of fuels and oils - New York, NY [u.a.] : Consultants Bureau, 1965, 56(2020), 4 vom: Sept., Seite 550-557
Übergeordnetes Werk:	volume:56 ; year:2020 ; number:4 ; month:09 ; pages:550-557

Links:	Volltext

DOI / URN:	10.1007/s10553-020-01167-x

Katalog-ID:	SPR04146494X

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allfields	10.1007/s10553-020-01167-x doi (DE-627)SPR04146494X (SPR)s10553-020-01167-x-e DE-627 ger DE-627 rakwb eng 660 ASE 58.00 bkl Shabalin, K. V. verfasserin aut Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Quantum-chemical modeling of the spatial and electronic structure of asphaltenes containing different numbers of electron-withdrawing substituents used the DFT/B3LYP-6-31G(d,p) method to predict the reactivity of petroleum asphaltenes upon their chemical modification. The change of torsion angle of the polycondensed aromatic asphaltene structure depending on the type of substituent was studied. The electronic structure and electron-density charge distribution over the aromatic carbon atoms were analyzed to determine the predominant direction of electrophilic substitution of the studied asphaltene model structures. A high degree of polycondensation of the asphaltenes and the presence of electron-donating aromatic heterocyclic fragments were shown not to affect significantly the direction of attack of an electrophilic reagent. Introduction of electron-withdrawing substituents decreased the rate of electrophilic substitution. quantum-chemical modeling (dpeaa)DE-He213 asphaltenes (dpeaa)DE-He213 reactivity (dpeaa)DE-He213 electrophilic substitution (dpeaa)DE-He213 Neklyudov, V. V. verfasserin aut Foss, L. E. verfasserin aut Borisov, D. N. verfasserin aut Enthalten in Chemistry and technology of fuels and oils New York, NY [u.a.] : Consultants Bureau, 1965 56(2020), 4 vom: Sept., Seite 550-557 (DE-627)325568537 (DE-600)2037125-1 1573-8310 nnns volume:56 year:2020 number:4 month:09 pages:550-557 https://dx.doi.org/10.1007/s10553-020-01167-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 58.00 ASE AR 56 2020 4 09 550-557
spelling	10.1007/s10553-020-01167-x doi (DE-627)SPR04146494X (SPR)s10553-020-01167-x-e DE-627 ger DE-627 rakwb eng 660 ASE 58.00 bkl Shabalin, K. V. verfasserin aut Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Quantum-chemical modeling of the spatial and electronic structure of asphaltenes containing different numbers of electron-withdrawing substituents used the DFT/B3LYP-6-31G(d,p) method to predict the reactivity of petroleum asphaltenes upon their chemical modification. The change of torsion angle of the polycondensed aromatic asphaltene structure depending on the type of substituent was studied. The electronic structure and electron-density charge distribution over the aromatic carbon atoms were analyzed to determine the predominant direction of electrophilic substitution of the studied asphaltene model structures. A high degree of polycondensation of the asphaltenes and the presence of electron-donating aromatic heterocyclic fragments were shown not to affect significantly the direction of attack of an electrophilic reagent. Introduction of electron-withdrawing substituents decreased the rate of electrophilic substitution. quantum-chemical modeling (dpeaa)DE-He213 asphaltenes (dpeaa)DE-He213 reactivity (dpeaa)DE-He213 electrophilic substitution (dpeaa)DE-He213 Neklyudov, V. V. verfasserin aut Foss, L. E. verfasserin aut Borisov, D. N. verfasserin aut Enthalten in Chemistry and technology of fuels and oils New York, NY [u.a.] : Consultants Bureau, 1965 56(2020), 4 vom: Sept., Seite 550-557 (DE-627)325568537 (DE-600)2037125-1 1573-8310 nnns volume:56 year:2020 number:4 month:09 pages:550-557 https://dx.doi.org/10.1007/s10553-020-01167-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 58.00 ASE AR 56 2020 4 09 550-557
allfields_unstemmed	10.1007/s10553-020-01167-x doi (DE-627)SPR04146494X (SPR)s10553-020-01167-x-e DE-627 ger DE-627 rakwb eng 660 ASE 58.00 bkl Shabalin, K. V. verfasserin aut Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Quantum-chemical modeling of the spatial and electronic structure of asphaltenes containing different numbers of electron-withdrawing substituents used the DFT/B3LYP-6-31G(d,p) method to predict the reactivity of petroleum asphaltenes upon their chemical modification. The change of torsion angle of the polycondensed aromatic asphaltene structure depending on the type of substituent was studied. The electronic structure and electron-density charge distribution over the aromatic carbon atoms were analyzed to determine the predominant direction of electrophilic substitution of the studied asphaltene model structures. A high degree of polycondensation of the asphaltenes and the presence of electron-donating aromatic heterocyclic fragments were shown not to affect significantly the direction of attack of an electrophilic reagent. Introduction of electron-withdrawing substituents decreased the rate of electrophilic substitution. quantum-chemical modeling (dpeaa)DE-He213 asphaltenes (dpeaa)DE-He213 reactivity (dpeaa)DE-He213 electrophilic substitution (dpeaa)DE-He213 Neklyudov, V. V. verfasserin aut Foss, L. E. verfasserin aut Borisov, D. N. verfasserin aut Enthalten in Chemistry and technology of fuels and oils New York, NY [u.a.] : Consultants Bureau, 1965 56(2020), 4 vom: Sept., Seite 550-557 (DE-627)325568537 (DE-600)2037125-1 1573-8310 nnns volume:56 year:2020 number:4 month:09 pages:550-557 https://dx.doi.org/10.1007/s10553-020-01167-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 58.00 ASE AR 56 2020 4 09 550-557
allfieldsGer	10.1007/s10553-020-01167-x doi (DE-627)SPR04146494X (SPR)s10553-020-01167-x-e DE-627 ger DE-627 rakwb eng 660 ASE 58.00 bkl Shabalin, K. V. verfasserin aut Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Quantum-chemical modeling of the spatial and electronic structure of asphaltenes containing different numbers of electron-withdrawing substituents used the DFT/B3LYP-6-31G(d,p) method to predict the reactivity of petroleum asphaltenes upon their chemical modification. The change of torsion angle of the polycondensed aromatic asphaltene structure depending on the type of substituent was studied. The electronic structure and electron-density charge distribution over the aromatic carbon atoms were analyzed to determine the predominant direction of electrophilic substitution of the studied asphaltene model structures. A high degree of polycondensation of the asphaltenes and the presence of electron-donating aromatic heterocyclic fragments were shown not to affect significantly the direction of attack of an electrophilic reagent. Introduction of electron-withdrawing substituents decreased the rate of electrophilic substitution. quantum-chemical modeling (dpeaa)DE-He213 asphaltenes (dpeaa)DE-He213 reactivity (dpeaa)DE-He213 electrophilic substitution (dpeaa)DE-He213 Neklyudov, V. V. verfasserin aut Foss, L. E. verfasserin aut Borisov, D. N. verfasserin aut Enthalten in Chemistry and technology of fuels and oils New York, NY [u.a.] : Consultants Bureau, 1965 56(2020), 4 vom: Sept., Seite 550-557 (DE-627)325568537 (DE-600)2037125-1 1573-8310 nnns volume:56 year:2020 number:4 month:09 pages:550-557 https://dx.doi.org/10.1007/s10553-020-01167-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 58.00 ASE AR 56 2020 4 09 550-557
allfieldsSound	10.1007/s10553-020-01167-x doi (DE-627)SPR04146494X (SPR)s10553-020-01167-x-e DE-627 ger DE-627 rakwb eng 660 ASE 58.00 bkl Shabalin, K. V. verfasserin aut Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions 2020 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Quantum-chemical modeling of the spatial and electronic structure of asphaltenes containing different numbers of electron-withdrawing substituents used the DFT/B3LYP-6-31G(d,p) method to predict the reactivity of petroleum asphaltenes upon their chemical modification. The change of torsion angle of the polycondensed aromatic asphaltene structure depending on the type of substituent was studied. The electronic structure and electron-density charge distribution over the aromatic carbon atoms were analyzed to determine the predominant direction of electrophilic substitution of the studied asphaltene model structures. A high degree of polycondensation of the asphaltenes and the presence of electron-donating aromatic heterocyclic fragments were shown not to affect significantly the direction of attack of an electrophilic reagent. Introduction of electron-withdrawing substituents decreased the rate of electrophilic substitution. quantum-chemical modeling (dpeaa)DE-He213 asphaltenes (dpeaa)DE-He213 reactivity (dpeaa)DE-He213 electrophilic substitution (dpeaa)DE-He213 Neklyudov, V. V. verfasserin aut Foss, L. E. verfasserin aut Borisov, D. N. verfasserin aut Enthalten in Chemistry and technology of fuels and oils New York, NY [u.a.] : Consultants Bureau, 1965 56(2020), 4 vom: Sept., Seite 550-557 (DE-627)325568537 (DE-600)2037125-1 1573-8310 nnns volume:56 year:2020 number:4 month:09 pages:550-557 https://dx.doi.org/10.1007/s10553-020-01167-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 58.00 ASE AR 56 2020 4 09 550-557
language	English
source	Enthalten in Chemistry and technology of fuels and oils 56(2020), 4 vom: Sept., Seite 550-557 volume:56 year:2020 number:4 month:09 pages:550-557
sourceStr	Enthalten in Chemistry and technology of fuels and oils 56(2020), 4 vom: Sept., Seite 550-557 volume:56 year:2020 number:4 month:09 pages:550-557
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	quantum-chemical modeling asphaltenes reactivity electrophilic substitution
dewey-raw	660
isfreeaccess_bool	false
container_title	Chemistry and technology of fuels and oils
authorswithroles_txt_mv	Shabalin, K. V. @@aut@@ Neklyudov, V. V. @@aut@@ Foss, L. E. @@aut@@ Borisov, D. N. @@aut@@
publishDateDaySort_date	2020-09-01T00:00:00Z
hierarchy_top_id	325568537
dewey-sort	3660
id	SPR04146494X
language_de	englisch
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author	Shabalin, K. V.
spellingShingle	Shabalin, K. V. ddc 660 bkl 58.00 misc quantum-chemical modeling misc asphaltenes misc reactivity misc electrophilic substitution Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions
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topic_title	660 ASE 58.00 bkl Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions quantum-chemical modeling (dpeaa)DE-He213 asphaltenes (dpeaa)DE-He213 reactivity (dpeaa)DE-He213 electrophilic substitution (dpeaa)DE-He213
topic	ddc 660 bkl 58.00 misc quantum-chemical modeling misc asphaltenes misc reactivity misc electrophilic substitution
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title	Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions
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title_full	Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions
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author_browse	Shabalin, K. V. Neklyudov, V. V. Foss, L. E. Borisov, D. N.
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title_sort	modeling of the reactivity of asphaltenes in electrophilic substitution reactions
title_auth	Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions
abstract	Quantum-chemical modeling of the spatial and electronic structure of asphaltenes containing different numbers of electron-withdrawing substituents used the DFT/B3LYP-6-31G(d,p) method to predict the reactivity of petroleum asphaltenes upon their chemical modification. The change of torsion angle of the polycondensed aromatic asphaltene structure depending on the type of substituent was studied. The electronic structure and electron-density charge distribution over the aromatic carbon atoms were analyzed to determine the predominant direction of electrophilic substitution of the studied asphaltene model structures. A high degree of polycondensation of the asphaltenes and the presence of electron-donating aromatic heterocyclic fragments were shown not to affect significantly the direction of attack of an electrophilic reagent. Introduction of electron-withdrawing substituents decreased the rate of electrophilic substitution.
abstractGer	Quantum-chemical modeling of the spatial and electronic structure of asphaltenes containing different numbers of electron-withdrawing substituents used the DFT/B3LYP-6-31G(d,p) method to predict the reactivity of petroleum asphaltenes upon their chemical modification. The change of torsion angle of the polycondensed aromatic asphaltene structure depending on the type of substituent was studied. The electronic structure and electron-density charge distribution over the aromatic carbon atoms were analyzed to determine the predominant direction of electrophilic substitution of the studied asphaltene model structures. A high degree of polycondensation of the asphaltenes and the presence of electron-donating aromatic heterocyclic fragments were shown not to affect significantly the direction of attack of an electrophilic reagent. Introduction of electron-withdrawing substituents decreased the rate of electrophilic substitution.
abstract_unstemmed	Quantum-chemical modeling of the spatial and electronic structure of asphaltenes containing different numbers of electron-withdrawing substituents used the DFT/B3LYP-6-31G(d,p) method to predict the reactivity of petroleum asphaltenes upon their chemical modification. The change of torsion angle of the polycondensed aromatic asphaltene structure depending on the type of substituent was studied. The electronic structure and electron-density charge distribution over the aromatic carbon atoms were analyzed to determine the predominant direction of electrophilic substitution of the studied asphaltene model structures. A high degree of polycondensation of the asphaltenes and the presence of electron-donating aromatic heterocyclic fragments were shown not to affect significantly the direction of attack of an electrophilic reagent. Introduction of electron-withdrawing substituents decreased the rate of electrophilic substitution.
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title_short	Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions
url	https://dx.doi.org/10.1007/s10553-020-01167-x
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author2	Neklyudov, V. V. Foss, L. E. Borisov, D. N.
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up_date	2024-07-03T22:13:47.262Z
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Modeling of the Reactivity of Asphaltenes in Electrophilic Substitution Reactions

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