Solvent Effect on Bond Dissociation Enthalpy (BDE) of Tetrahydrocurcumin: A Theoretical Study

机译：四氢胶蛋白粘结解离焓（BDE）的溶剂作用：理论研究

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Solvent effect on bond dissociation enthalpy (BDE) of different functional groups of tetrahydrocurcumin is investigated. This is to evaluate how the polarity of a medium affect BDE and to clarify which functional groups hold the key role in its antioxidant activity through hydrogen transfer. We occupy density functional theory to calculate BDE through geometrical optimization and frequency calculation at six sites of tetrahydrocurcumin in water, methanol and chloroform solvents. The solvents represent polar and non-polar medium. Our result shows that BDE is lower in non-polar medium and hydrogen transfer is favored in this medium. A phenolic group is responsible for the antioxidant activity of tetrahydrocurcumin.

机译：研究了对不同官能团的四氢脱蛋白的不同官能团的粘合效果的溶剂效应。这是评估中等对BDE的极性如何影响BDE，并阐明哪种官能团通过氢转移保持其抗氧化活性的关键作用。我们占据密度函数理论，通过在水，甲醇和氯仿溶剂中的六个位点的几何优化和频率计算来计算BDE。溶剂代表极性和非极性介质。我们的结果表明，BDE在非极性培养基中较低，并且在该培养基中有利于氢转移。酚醛基团负责四氢脱蛋白的抗氧化活性。

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《International Conference on Functional Materials Science》|2019年|xii 520 p. :|共7页
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Lusia Silfia Pulo Boli; Nufida Dwi Aisyah; Vera Khoirunisa; Heni Rachmawati; Hermawan Kresno Dipojono; Febdian Rusydi;
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中图分类 71.2289083;
关键词
Bond Dissociation Enthalpy; Density Functional Theory; Solvent Effect;

机译：债券解离焓;密度函数理论;溶剂效应;

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机译：四氢透明蛋白粘结解离焓（BDE）溶剂作用：理论研究
2. Experimental and theoretical study of the dissociation enthalpy of the N-O bond on 2-hydroxypyridine N-oxide:theoretical analysis of the energetics of the N-O bond for hydroxypyrydine N-oxide isomers [J] . Maria D.M.C.Ribeiro da Silva, M.Agostinha R.Matos, Margarida S.Miranda, The Journal of Chemical Thermodynamics . 2004,第2期

机译：N-O键在2-羟基吡啶N-氧化物上的离解焓的实验和理论研究：羟基吡啶N-氧化物异构体N-O键能级的理论分析
3. BDE261: A comprehensive set of high-level theoretical bond dissociation enthalpies [J] . Chan B., Radom L. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2012,第20期

机译：BDE261：一套完整的高级理论键解离焓
4. Solvent Effect on Bond Dissociation Enthalpy (BDE) of Tetrahydrocurcumin: A Theoretical Study [C] . Lusia Silfia Pulo Boli, Nufida Dwi Aisyah, Vera Khoirunisa, International Conference on Functional Materials Science . 2019

机译：四氢胶蛋白粘结解离焓（BDE）的溶剂作用：理论研究
5. Experimental and theoretical studies of binding interactions in divalent transition metal cation-N-donor ligand complexes: Structures, sequential bond dissociation energies, mechanisms and energetics of collision-induced dissociation. [D] . Nose, Holliness. 2014

机译：二价过渡金属阳离子-N-供体配体配合物中结合相互作用的实验和理论研究：结构，顺序键解离能，碰撞诱导解离的机理和能量。
6. Computational Study of Selected Amine and Lactam N-Oxides Including Comparisons of N-O Bond Dissociation Enthalpies with Those of Pyridine N-Oxides [O] . Arthur Greenberg, Alexa R. Green, Joel F. Liebman 2020

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7. Gas phase homolytic bond dissociation enthalpies of common laboratory solvents: A G4 theoretical study [O] . Sierra Rayne, Kaya Forest 2010

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8. Theoretical study of the C-H bond dissociation energy of acetylene [R] . Taylor, Peter R., Bauschlicher, Charles W., Jr., Langhoff, Stephen R. 1990

机译：乙炔C-H键解离能的理论研究

Solvent Effect on Bond Dissociation Enthalpy (BDE) of Tetrahydrocurcumin: A Theoretical Study

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