Molecular size and shape properties of diamondoid molecules occurring in crude oil
The molecular size and shape for 27 diamondoids molecules (adamantanes and alkyladamantanes, diamantine and alkyldiamantanes) were calculated by computational quantum mechanical modeling method of dispersion correction B3LYP-D3/6-311+G**, in which the family of adamantanes presents molecular sizes i...
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Published in | Arabian journal of chemistry Vol. 13; no. 12; pp. 8592 - 8599 |
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Format | Journal Article |
Language | English |
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01.12.2020
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Abstract | The molecular size and shape for 27 diamondoids molecules (adamantanes and alkyladamantanes, diamantine and alkyldiamantanes) were calculated by computational quantum mechanical modeling method of dispersion correction B3LYP-D3/6-311+G**, in which the family of adamantanes presents molecular sizes in terms of width of 6.8–7.9 Å, and for the family of diamantanes 6.8–7.4 Å, in terms of length the size for adamantanes are 7.6–9.5 Å and for diamantanes 9.3–10.0 Å and in terms of height are rounded from 7.4 to 9.6 Å for adamantanes and 7.4 to 8.5 Å for diamantanes. This size depends on the alkyl substitution either in CH2 or CH bridgehead positions. A measure of spherical shape deviation in terms of ovality, (O = 1 for sphere shape) was calculated, in which for adamantane, methyladamantanes, dimethyladamantanes, and multi-substituted adamantanes, is 1.17, 1.21, 1.24, and 1.26–1.31, respectively and ovality value for diamantane is 1.20 and 1.22–1.27 for methyl substituted diamantanes. Ovality (shape) and molecular size differences between adamantane, methyladamantanes, dimethyladamantanes, multi-substituted adamantanes, and the corresponding diamantanes allow suggesting a dynamic model for separation from the linear alkanes in a mixture into a slit pore shape typical for microporous carbons. |
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AbstractList | The molecular size and shape for 27 diamondoids molecules (adamantanes and alkyladamantanes, diamantine and alkyldiamantanes) were calculated by computational quantum mechanical modeling method of dispersion correction B3LYP-D3/6-311+G**, in which the family of adamantanes presents molecular sizes in terms of width of 6.8–7.9 Å, and for the family of diamantanes 6.8–7.4 Å, in terms of length the size for adamantanes are 7.6–9.5 Å and for diamantanes 9.3–10.0 Å and in terms of height are rounded from 7.4 to 9.6 Å for adamantanes and 7.4 to 8.5 Å for diamantanes. This size depends on the alkyl substitution either in CH2 or CH bridgehead positions. A measure of spherical shape deviation in terms of ovality, (O = 1 for sphere shape) was calculated, in which for adamantane, methyladamantanes, dimethyladamantanes, and multi-substituted adamantanes, is 1.17, 1.21, 1.24, and 1.26–1.31, respectively and ovality value for diamantane is 1.20 and 1.22–1.27 for methyl substituted diamantanes. Ovality (shape) and molecular size differences between adamantane, methyladamantanes, dimethyladamantanes, multi-substituted adamantanes, and the corresponding diamantanes allow suggesting a dynamic model for separation from the linear alkanes in a mixture into a slit pore shape typical for microporous carbons. |
Author | Jiménez-Cruz, Federico García-Gutiérrez, José Luis |
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Cites_doi | 10.1021/ja00299a024 10.1016/0016-2361(92)90190-Y 10.1021/ef070072c 10.1134/S0036024408050270 10.1063/1.1770803 10.1063/1.3382344 10.1007/s11172-011-0274-9 10.1016/S0926-860X(00)00661-X 10.1080/00268976.2014.952696 10.1021/jp984055n 10.1002/anie.200250794 10.1016/S0146-6380(96)00125-8 10.1016/j.orggeochem.2016.02.005 10.1021/ef7006408 10.1016/j.fuel.2004.06.010 10.1021/jacs.7b05150 10.1021/jp980398+ 10.1021/acs.energyfuels.6b01865 10.1038/19953 10.1021/ol1016417 10.1021/j100785a001 10.1016/j.orggeochem.2011.02.010 10.1007/s11172-008-0356-5 |
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Keywords | B3LYP-D3/6-311+G calculations Adamantanes Molecular size Ovality Diamondoids Diamantanes |
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References | Yashkin, Svetlov, Novoselova, Yashkina (b0125) 2008; 57 Bondi (b0010) 1964; 68 Dahl, Moldowan, Peters, Claypool, Rooney, Michael, Mello, Kohnen (b0035) 1999; 399 Nguyen, Philp (b0085) 2016; 95 Shao, Gan, Epifanovsky, Gilbert, Wormit, Kussmann, Lange, Behn, Deng, Feng, Ghosh, Goldey, Horn, Jacobson, Kaliman, Khaliullin, Kuś, Landau, Liu, Head-Gordon (b0095) 2015; 113 Hehre, W.J., 2019. Spartan ’18 Tutorial and Users Guide Irvine CA: Wavefunction, Inc. ISBN 978-1-890661-43-0. Harvey, Harrison, Davis, Chafin, Baca, Merriman (b0055) 2016; 30 Dewar, Zoebisch, Healy, Stewart (b0040) 1985; 107 Wingert (b0115) 1992; 71 Corey, Pauling (b0025) 1953; 24 Webster, Drago, Zerner (b0110) 1999; 103 van Well, Cottin, de Haan, Smit, Nivarthy, Lercher, van Hoff, van Santen (b0105) 1998; 102 Jimenez-Cruz, Hernández, Laredo, Mares-Gallardo, García-Gutiérrez (b0075) 2007; 21 Rander, Bischoff, Knecht, Wolter, Richter, Merli, Möller (b0090) 2017; 139 Huang, Zhang, Wang, Fu, Zhang, Xu, Wei (b0065) 2011; 42 Laredo, Meneses, Castillo, Marroquin, Jimenez-Cruz (b0080) 2008; 22 Yashkin, Svetlov, Sarkisova (b0130) 2011; 60 Carlson, R.M., Dahl, J.E., Liu, Sh., Maesen, T., Qureshi, W.R., Kyung, H., Timken, C., 2007. Processes for concentrating higher diamondoids. US Patent 7173160 B2. Dahl, Moldowan, Torren, Peakman, Clardy, Lobkovsky, Olmstead, Davis, Steeds, Peters, Pepper, Ekuan, Carlson (b0030) 2003; 42 Jiménez-Cruz, Laredo (b0070) 2004; 83 Alexander, R.A., Knight, C.E., Whitehurst, D.D., 1990. Removal of diamondoid compounds from hydrocarbonaceous fractions. US Patent 4952749 A. Chen, Fu, Sheng, Liu, Zhang (b0020) 1996; 25 Grimme (b0045) 2010; 12 Grimme, Antony, Ehrlich, Krieg (b0050) 2010; 132 Shichi, Satsuma, Hattori (b0100) 2001; 207 Yashkin, Novoselova, Svetlov (b0120) 2008; 82 van Well (10.1016/j.arabjc.2020.09.043_b0105) 1998; 102 Shao (10.1016/j.arabjc.2020.09.043_b0095) 2015; 113 Harvey (10.1016/j.arabjc.2020.09.043_b0055) 2016; 30 Huang (10.1016/j.arabjc.2020.09.043_b0065) 2011; 42 Bondi (10.1016/j.arabjc.2020.09.043_b0010) 1964; 68 Chen (10.1016/j.arabjc.2020.09.043_b0020) 1996; 25 Jimenez-Cruz (10.1016/j.arabjc.2020.09.043_b0075) 2007; 21 10.1016/j.arabjc.2020.09.043_b0015 Corey (10.1016/j.arabjc.2020.09.043_b0025) 1953; 24 Grimme (10.1016/j.arabjc.2020.09.043_b0045) 2010; 12 Dewar (10.1016/j.arabjc.2020.09.043_b0040) 1985; 107 Yashkin (10.1016/j.arabjc.2020.09.043_b0125) 2008; 57 10.1016/j.arabjc.2020.09.043_b0060 Wingert (10.1016/j.arabjc.2020.09.043_b0115) 1992; 71 Webster (10.1016/j.arabjc.2020.09.043_b0110) 1999; 103 Grimme (10.1016/j.arabjc.2020.09.043_b0050) 2010; 132 Nguyen (10.1016/j.arabjc.2020.09.043_b0085) 2016; 95 Yashkin (10.1016/j.arabjc.2020.09.043_b0120) 2008; 82 10.1016/j.arabjc.2020.09.043_b0005 Dahl (10.1016/j.arabjc.2020.09.043_b0035) 1999; 399 Rander (10.1016/j.arabjc.2020.09.043_b0090) 2017; 139 Jiménez-Cruz (10.1016/j.arabjc.2020.09.043_b0070) 2004; 83 Dahl (10.1016/j.arabjc.2020.09.043_b0030) 2003; 42 Yashkin (10.1016/j.arabjc.2020.09.043_b0130) 2011; 60 Shichi (10.1016/j.arabjc.2020.09.043_b0100) 2001; 207 Laredo (10.1016/j.arabjc.2020.09.043_b0080) 2008; 22 |
References_xml | – volume: 107 start-page: 3902 year: 1985 end-page: 3909 ident: b0040 article-title: Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model publication-title: J. Am. Chem. Soc. contributor: fullname: Stewart – volume: 83 start-page: 2183 year: 2004 end-page: 2188 ident: b0070 article-title: Molecular size evaluation of linear and branched paraffins from the gasoline pool by DFT quantum chemical calculations publication-title: Fuel contributor: fullname: Laredo – volume: 60 start-page: 1814 year: 2011 end-page: 1819 ident: b0130 article-title: Adsorption of isomeric aryl- and diadamantane molecules on the surface of graphitized thermal carbon black publication-title: Russ. Chem. Bull. Int. Ed. contributor: fullname: Sarkisova – volume: 82 start-page: 849 year: 2008 end-page: 854 ident: b0120 article-title: The thermodynamic characteristics of adsorption and retention of adamantane derivatives on graphitized carbon black under the conditions of gas-adsorption chromatography publication-title: Russ. J. Phys. Chem. A contributor: fullname: Svetlov – volume: 42 start-page: 2040 year: 2003 end-page: 2044 ident: b0030 article-title: Isolation and Structural Proof of the Large Diamond Molecule, Cyclohexamantane (C publication-title: Angew. Chem. Int. Ed. contributor: fullname: Carlson – volume: 103 start-page: 1242 year: 1999 end-page: 1249 ident: b0110 article-title: A method for characterizing effective pore sizes of catalysts publication-title: J. Phys. Chem. B contributor: fullname: Zerner – volume: 24 start-page: 621 year: 1953 end-page: 627 ident: b0025 article-title: Molecular Models of Amino Acids, Peptides, and Proteins publication-title: Rev. Sci. Instr. contributor: fullname: Pauling – volume: 68 start-page: 441 year: 1964 end-page: 451 ident: b0010 article-title: van der Waals Volumes and Radii publication-title: J. Phys. Chem. contributor: fullname: Bondi – volume: 22 start-page: 2641 year: 2008 end-page: 2648 ident: b0080 article-title: Adsorption Equilibrium and Kinetics of Branched Octane Isomers on a Polyvinylidene Chloride-Based Carbon Molecular Sieve publication-title: Energy Fuels contributor: fullname: Jimenez-Cruz – volume: 21 start-page: 2929 year: 2007 end-page: 2934 ident: b0075 article-title: Adsorption of n-Heptane and 2-Methylheptane in the Gas Phase on Polyvinylidene Chloride-Based Microporous Activated Carbon publication-title: Energy Fuels contributor: fullname: García-Gutiérrez – volume: 207 start-page: 315 year: 2001 end-page: 321 ident: b0100 article-title: Influence of hydrocarbon molecular size on the selective catalytic reduction of NO by hydrocarbons over Cu-MFI zeolite publication-title: Appl. Catal. A. contributor: fullname: Hattori – volume: 71 start-page: 37 year: 1992 end-page: 43 ident: b0115 article-title: G.C.-M.S. analysis of diamondoid hydrocarbons in Smackover petroleums publication-title: Fuel. contributor: fullname: Wingert – volume: 399 start-page: 54 year: 1999 end-page: 57 ident: b0035 article-title: Diamondoid hydrocarbons as indicators of natural oil cracking publication-title: Nature. contributor: fullname: Kohnen – volume: 102 start-page: 3945 year: 1998 end-page: 3951 ident: b0105 article-title: Chain Length Effects of Linear Alkanes in Zeolite Ferrierite. 1. Sorption and publication-title: Phys. Chem. B contributor: fullname: van Santen – volume: 57 start-page: 2472 year: 2008 end-page: 2482 ident: b0125 article-title: Experimental and molecular statistical study of alkyladamantane adsorption on graphitized thermal carbon black publication-title: Russ. Chem. Bull. Int. Ed. contributor: fullname: Yashkina – volume: 95 start-page: 1 year: 2016 end-page: 12 ident: b0085 article-title: Separation of diamondoids in crude oils using molecular sieving techniques to allow compound-specific isotope analysis publication-title: Org. Geochem. contributor: fullname: Philp – volume: 42 start-page: 566 year: 2011 end-page: 571 ident: b0065 article-title: A novel method for isolation of diamondoids from crude oils for compound-specific isotope analysis publication-title: Org. Geochem. contributor: fullname: Wei – volume: 25 start-page: 179 year: 1996 end-page: 190 ident: b0020 article-title: Diamondoid hydrocarbon ratios: novel maturity indices for highly mature crude oils publication-title: Org. Geochem. contributor: fullname: Zhang – volume: 30 start-page: 10171 year: 2016 end-page: 10178 ident: b0055 article-title: Molecular Design and Characterization of High-Cetane Alkyl Diamondoid Fuels publication-title: Energy Fuels contributor: fullname: Merriman – volume: 139 start-page: 11132 year: 2017 end-page: 11137 ident: b0090 article-title: Electronic and Optical Properties of Methylated Adamantanes publication-title: J. Am. Chem. Soc. contributor: fullname: Möller – volume: 132 start-page: 154104 year: 2010 end-page: 154119 ident: b0050 article-title: A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu publication-title: J. Chem. Phys. contributor: fullname: Krieg – volume: 12 start-page: 4670 year: 2010 end-page: 4673 ident: b0045 article-title: n-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory Are Due to Electron Correlation Effects publication-title: Org. Lett. contributor: fullname: Grimme – volume: 113 start-page: 184 year: 2015 end-page: 215 ident: b0095 article-title: Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package publication-title: Mol. Phys. contributor: fullname: Head-Gordon – volume: 107 start-page: 3902 year: 1985 ident: 10.1016/j.arabjc.2020.09.043_b0040 article-title: Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model publication-title: J. Am. Chem. Soc. doi: 10.1021/ja00299a024 contributor: fullname: Dewar – volume: 71 start-page: 37 year: 1992 ident: 10.1016/j.arabjc.2020.09.043_b0115 article-title: G.C.-M.S. analysis of diamondoid hydrocarbons in Smackover petroleums publication-title: Fuel. doi: 10.1016/0016-2361(92)90190-Y contributor: fullname: Wingert – volume: 21 start-page: 2929 year: 2007 ident: 10.1016/j.arabjc.2020.09.043_b0075 article-title: Adsorption of n-Heptane and 2-Methylheptane in the Gas Phase on Polyvinylidene Chloride-Based Microporous Activated Carbon publication-title: Energy Fuels doi: 10.1021/ef070072c contributor: fullname: Jimenez-Cruz – volume: 82 start-page: 849 year: 2008 ident: 10.1016/j.arabjc.2020.09.043_b0120 article-title: The thermodynamic characteristics of adsorption and retention of adamantane derivatives on graphitized carbon black under the conditions of gas-adsorption chromatography publication-title: Russ. J. Phys. Chem. A doi: 10.1134/S0036024408050270 contributor: fullname: Yashkin – volume: 24 start-page: 621 year: 1953 ident: 10.1016/j.arabjc.2020.09.043_b0025 article-title: Molecular Models of Amino Acids, Peptides, and Proteins publication-title: Rev. Sci. Instr. doi: 10.1063/1.1770803 contributor: fullname: Corey – volume: 132 start-page: 154104 year: 2010 ident: 10.1016/j.arabjc.2020.09.043_b0050 article-title: A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu publication-title: J. Chem. Phys. doi: 10.1063/1.3382344 contributor: fullname: Grimme – ident: 10.1016/j.arabjc.2020.09.043_b0060 – volume: 60 start-page: 1814 year: 2011 ident: 10.1016/j.arabjc.2020.09.043_b0130 article-title: Adsorption of isomeric aryl- and diadamantane molecules on the surface of graphitized thermal carbon black publication-title: Russ. Chem. Bull. Int. Ed. doi: 10.1007/s11172-011-0274-9 contributor: fullname: Yashkin – volume: 207 start-page: 315 year: 2001 ident: 10.1016/j.arabjc.2020.09.043_b0100 article-title: Influence of hydrocarbon molecular size on the selective catalytic reduction of NO by hydrocarbons over Cu-MFI zeolite publication-title: Appl. Catal. A. doi: 10.1016/S0926-860X(00)00661-X contributor: fullname: Shichi – volume: 113 start-page: 184 year: 2015 ident: 10.1016/j.arabjc.2020.09.043_b0095 article-title: Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package publication-title: Mol. Phys. doi: 10.1080/00268976.2014.952696 contributor: fullname: Shao – volume: 103 start-page: 1242 year: 1999 ident: 10.1016/j.arabjc.2020.09.043_b0110 article-title: A method for characterizing effective pore sizes of catalysts publication-title: J. Phys. Chem. B doi: 10.1021/jp984055n contributor: fullname: Webster – volume: 42 start-page: 2040 year: 2003 ident: 10.1016/j.arabjc.2020.09.043_b0030 article-title: Isolation and Structural Proof of the Large Diamond Molecule, Cyclohexamantane (C26H30) publication-title: Angew. Chem. Int. Ed. doi: 10.1002/anie.200250794 contributor: fullname: Dahl – volume: 25 start-page: 179 year: 1996 ident: 10.1016/j.arabjc.2020.09.043_b0020 article-title: Diamondoid hydrocarbon ratios: novel maturity indices for highly mature crude oils publication-title: Org. Geochem. doi: 10.1016/S0146-6380(96)00125-8 contributor: fullname: Chen – volume: 95 start-page: 1 year: 2016 ident: 10.1016/j.arabjc.2020.09.043_b0085 article-title: Separation of diamondoids in crude oils using molecular sieving techniques to allow compound-specific isotope analysis publication-title: Org. Geochem. doi: 10.1016/j.orggeochem.2016.02.005 contributor: fullname: Nguyen – volume: 22 start-page: 2641 year: 2008 ident: 10.1016/j.arabjc.2020.09.043_b0080 article-title: Adsorption Equilibrium and Kinetics of Branched Octane Isomers on a Polyvinylidene Chloride-Based Carbon Molecular Sieve publication-title: Energy Fuels doi: 10.1021/ef7006408 contributor: fullname: Laredo – volume: 83 start-page: 2183 year: 2004 ident: 10.1016/j.arabjc.2020.09.043_b0070 article-title: Molecular size evaluation of linear and branched paraffins from the gasoline pool by DFT quantum chemical calculations publication-title: Fuel doi: 10.1016/j.fuel.2004.06.010 contributor: fullname: Jiménez-Cruz – ident: 10.1016/j.arabjc.2020.09.043_b0005 – volume: 139 start-page: 11132 year: 2017 ident: 10.1016/j.arabjc.2020.09.043_b0090 article-title: Electronic and Optical Properties of Methylated Adamantanes publication-title: J. Am. Chem. Soc. doi: 10.1021/jacs.7b05150 contributor: fullname: Rander – volume: 102 start-page: 3945 year: 1998 ident: 10.1016/j.arabjc.2020.09.043_b0105 article-title: Chain Length Effects of Linear Alkanes in Zeolite Ferrierite. 1. Sorption and 13C NMR Experiments publication-title: Phys. Chem. B doi: 10.1021/jp980398+ contributor: fullname: van Well – volume: 30 start-page: 10171 year: 2016 ident: 10.1016/j.arabjc.2020.09.043_b0055 article-title: Molecular Design and Characterization of High-Cetane Alkyl Diamondoid Fuels publication-title: Energy Fuels doi: 10.1021/acs.energyfuels.6b01865 contributor: fullname: Harvey – volume: 399 start-page: 54 year: 1999 ident: 10.1016/j.arabjc.2020.09.043_b0035 article-title: Diamondoid hydrocarbons as indicators of natural oil cracking publication-title: Nature. doi: 10.1038/19953 contributor: fullname: Dahl – volume: 12 start-page: 4670 issue: 20 year: 2010 ident: 10.1016/j.arabjc.2020.09.043_b0045 article-title: n-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory Are Due to Electron Correlation Effects publication-title: Org. Lett. doi: 10.1021/ol1016417 contributor: fullname: Grimme – ident: 10.1016/j.arabjc.2020.09.043_b0015 – volume: 68 start-page: 441 year: 1964 ident: 10.1016/j.arabjc.2020.09.043_b0010 article-title: van der Waals Volumes and Radii publication-title: J. Phys. Chem. doi: 10.1021/j100785a001 contributor: fullname: Bondi – volume: 42 start-page: 566 year: 2011 ident: 10.1016/j.arabjc.2020.09.043_b0065 article-title: A novel method for isolation of diamondoids from crude oils for compound-specific isotope analysis publication-title: Org. Geochem. doi: 10.1016/j.orggeochem.2011.02.010 contributor: fullname: Huang – volume: 57 start-page: 2472 year: 2008 ident: 10.1016/j.arabjc.2020.09.043_b0125 article-title: Experimental and molecular statistical study of alkyladamantane adsorption on graphitized thermal carbon black publication-title: Russ. Chem. Bull. Int. Ed. doi: 10.1007/s11172-008-0356-5 contributor: fullname: Yashkin |
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Snippet | The molecular size and shape for 27 diamondoids molecules (adamantanes and alkyladamantanes, diamantine and alkyldiamantanes) were calculated by computational... |
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SubjectTerms | Adamantanes B3LYP-D3/6-311+G calculations Diamantanes Diamondoids Molecular size Ovality |
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Title | Molecular size and shape properties of diamondoid molecules occurring in crude oil |
URI | https://dx.doi.org/10.1016/j.arabjc.2020.09.043 https://doaj.org/article/2c11e1737d9f4f2485093dfac35bf349 |
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