Ab Initio Study of Energetics of Protonation and Hydrogen Bonding of Pyridine N-Oxide and Its Derivatives

Mariusz Makowski; Adam Liwo; Roman Wrobel; Lech Chmurzynski

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Ab Initio Study of Energetics of Protonation and Hydrogen Bonding of Pyridine N-Oxide and Its Derivatives

机译：吡啶N-氧化物及其衍生物的质子化和氢键结合能的从头算研究

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The energetics of protonation and hydrogen-bonded complex formation between the base and its conjugated acid (homoconjugation) of pyridine N-oxide and its selected derivatives was investigated by means of Restricted Hartree-Fock (RHF) and Moller-Plesset (MP2) ab initio calculations. It has been found that introducing the d polarization functions (the 6-31G~* basis set) is required to reproduce correctly the geometry of the N-O bond. The proton-transfer energy surface in the homoconjugated cations exhibits a double minimum, with 2.4 kcal/mol energy barrier for the pyridine N-oxide homocomplex; this barrier vanishes when the thermodynamic correction is included. The protonation and homoconjugation Gibbs free energies computed in vacuo correlate well with the acid dissociation and cationic homoconjugation constants determined in acetonitrile.

机译：通过限制性Hartree-Fock（RHF）和Moller-Plesset（MP2）从头研究了吡啶N-氧化物及其选择的衍生物与碱及其共轭酸之间的质子化和氢键配合物形成的能量计算。已经发现引入d偏振函数（6-31G〜*基集）对于正确地再现N-O键的几何形状是必需的。均轭共轭阳离子中的质子转移能表面呈现出两倍的最小值，吡啶N-氧化物均络合物的能垒为2.4 kcal / mol。当包括热力学校正时，该屏障消失。在真空中计算出的质子化和均共轭吉布斯自由能与在乙腈中测定的酸解离和阳离子均共轭常数密切相关。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第50期|共5页
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Mariusz Makowski; Adam Liwo; Roman Wrobel; Lech Chmurzynski;
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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. Ab Initio Study of Energetics of Protonation and Hydrogen Bonding of Pyridine N-Oxide and Its Derivatives [J] . Mariusz Makowski, Adam Liwo, Roman Wrobel, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第50期

机译：吡啶N-氧化物及其衍生物的质子化和氢键结合能的从头算研究
2. Ab Initio Study of the Energetics of Protonation and Homocomplexed Cation Formation in Systems with Pyridine and Its Derivatives [J] . Mariusz Makowski, Rafal Sadowksi, Danuta Augustin-Nowacka, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第27期

机译：具有吡啶及其衍生物的系统中质子化和同络复合阳离子形成能的从头算研究
3. X-ray, FTIR and ab initio HF studies of OHO hydrogen bond in 4-dimethylamino-2.6-dimethylpyridine N-oxide 4-toluenesulphonate. Proton transfer in O.H.O complexes and correlation between the O...O, C-O and N-O distances and #DELTA#pK_a [J] . Z. Dega-Szafran, A. Katrusiak, M. Szafran, Journal of Molecular Structure . 1999,第1a3期

机译：X射线，FTIR和从头开始的HF研究4-甲氨基-2.6-二甲基吡啶N-氧化物4-甲苯磺酸盐中的OHO氢键。 O.H.O配合物中的质子转移以及O ... O，C-O和N-O距离与＃DELTA＃pK_a之间的相关性
4. Hydrogen bonds and proton transfer in ferroelectrics and related materials (Molecular chains, proteins, DNA): ab initio Gaussian-98 calculations and soliton models [C] . Bystrov, V., Green, . 2002

机译：铁电体和相关材料（分子链，蛋白质，DNA）中的氢键和质子转移：从头算高斯98计算和孤子模型
5. Ab initio studies for solvated electrons in hydrogen fluoride, water and ammonia, the dipole-electron interaction and hydrogen bonding [D] . Bai, Xin 2009

机译：从头开始研究氟化氢，水和氨中的溶剂化电子，偶极电子相互作用和氢键
6. Experimental and theoretical studies of solvent effects on the hydrogen bonds in homoconjugated cations of substituted 4-halo (Cl Br) pyridine N-oxide derivatives [O] . Łukasz Gurzyński, Aniela Puszko, Mariusz Makowski, -1

机译：溶剂对取代的4-卤代（ClBr）吡啶N-氧化物衍生物的共轭阳离子中氢键影响的实验和理论研究
7. Ab initio study of hydrogen bonding and proton transfer in 3:1 FH:NH 3 and FH: Collidine complexes: Structures and one- and two-bond coupling constants across hydrogen bonds [O] . Del Bene Janet E., Elguero José 2013

机译：从头开始研究3：1 FH：NH 3和FH：Collidine配合物中的氢键和质子转移：氢键的结构以及一键和二键耦合常数
8. Studies of the Complexes Formed Between the 5-Trifluoromethyletetrazol Anion and Some Divalent Transition Metal Ions. Magnetochemical and Spectral Studies of Some Copper (II) Complexes of Substituted Benzoic Acids. Copper (II) Halide Complexes with Substituted Pyridine n-Oxides [R] . Harris, A. D., Jonassen, H. B., Mallory, T. L., 1964

机译：5-三氟甲基四唑阴离子与一些二价过渡金属离子形成的配合物的研究。一些取代苯甲酸铜（Ⅱ）配合物的磁化学和光谱研究。具有取代的吡啶n-氧化物的铜（II）卤化物配合物

Ab Initio Study of Energetics of Protonation and Hydrogen Bonding of Pyridine N-Oxide and Its Derivatives

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