Electronic Structure Properties of Carbazole-like Compounds: Implications for Asphaltene Formation

I. Garcia-Cruz; J. M. Martinez-Magadan; P. Guadarrama; R. Salcedo; F. Illas

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Electronic Structure Properties of Carbazole-like Compounds: Implications for Asphaltene Formation

机译：咔唑类化合物的电子结构性质：对沥青质形成的影响

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A series of carbazole derivatives have been studied by means of ab initio density functional theory. The molecular structure of these compounds has been obtained by means of geometry optimization and characterized as potential energy surface minima. The analysis of the frontier orbitals together with the study of aromaticity permits one to make quantitative predictions about the reactivity of these molecules. This could be used to predict the influence of substituents on the chemical reactivity of carbazole-like moieties in asphaltenes.

机译：通过从头算密度泛函理论研究了一系列咔唑衍生物。这些化合物的分子结构已通过几何优化而获得，并表征为势能表面最小值。对前沿轨道的分析以及对芳香性的研究使人们可以对这些分子的反应性进行定量预测。这可用于预测取代基对沥青质中咔唑样部分化学反应性的影响。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2003年第10期|共7页
作者
I. Garcia-Cruz; J. M. Martinez-Magadan; P. Guadarrama; R. Salcedo; F. Illas;
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中图分类物理化学（理论化学）、化学物理学;
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1. Electronic Structure Properties of Carbazole-like Compounds: Implications for Asphaltene Formation [J] . I. Garcia-Cruz, J. M. Martinez-Magadan, P. Guadarrama, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第10期

机译：咔唑类化合物的电子结构性质：对沥青质形成的影响
2. Exploring wettability by imaging the adsorption of crude oil, re-dissolved asphaltene, and phenol solutions onto calcite. Implications to sorption mechanisms and molecular structure of surface-active compounds in crude oil [J] . Chemical geology . 2019,第期

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3. Effect of Deformation on the Electronic Structure and Topological Properties of the A(II)Mg(2)Bi(2) (A(II) = Mg,Ca,Sr,Ba) Compounds [J] . Petrov E. K., Silkin I. V., Koroteev Yu. M., JETP Letters . 2017,第8期

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5. Electronic structure studies of materials properties and stability in transition metal-metalloid compounds. [D] . Hart, Gus Lewis Warren. 1999

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6. Effect of Electronic Correlations on the Electronic Structure Magnetic and Optical Properties of the Ternary RCuGe Compounds with R = Tb Dy Ho Er [O] . Alexey V. Lukoyanov, Lubov N. Gramateeva, Yury V. Knyazev, 2020

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7. First-principles studies of mechanical properties, thermodynamic properties and electronic structures in some Nb based intermetallic compounds [O] . 周毅 2012

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8. Electronic structures and nonlinear optical properties of macrocycles in model compounds and in photosynthetic systems [R] . Chen, L. X. 1996

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Electronic Structure Properties of Carbazole-like Compounds: Implications for Asphaltene Formation

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