Solvent and Structural Effects in the N-H Bond Homolytic Dissociation Energy

Jose R. B. Gomes; Maria D. M. C. Ribeiro da Silva; Manuel A. V. Ribeiro da Silva

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Solvent and Structural Effects in the N-H Bond Homolytic Dissociation Energy

机译：N-H键均解离能中的溶剂和结构效应

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In this work, the gas-phase homolytic N-H bond dissociation enthalpy (BDE) was investigated for a large series of molecules containing at least one N-H bond by means of accurate density-functional theory calculations. The molecules studied belong to different classes of compounds, namely, amines, amides and anilines, amino acids, phenoxazines, indolamines, and other compounds of general interest, such as anti-inflammatory drugs. To achieve these purposes, the (RO)B3LYP/6-311+G(2d,2p)//(U)B3LYP/6-31G* level of theory was used. The calculated gas-phase N-H BDEs, at T = 298.15 K, are in the range 499.6-203.9 kJ/mol, for purine and HNO, respectively. Further, the calculated BDEs are in excellent agreement with a significant number of available experimental BDEs. Solvent effects were also taken in account, and rather significant differences are found among N-H BDEs computed in the gas phase and in heptane, DMSO, or water.

机译：在这项工作中，通过精确的密度泛函理论计算，研究了含有至少一个N-H键的大量分子的气相均相N-H键离解焓（BDE）。研究的分子属于不同类别的化合物，即胺，酰胺和苯胺，氨基酸，吩恶嗪，吲哚胺和其他普遍感兴趣的化合物，例如消炎药。为了实现这些目的，使用（RO）B3LYP / 6-311 + G（2d，2p）//（U）B3LYP / 6-31G *理论水平。对于嘌呤和HNO，在T = 298.15 K时，计算得出的气相N-H BDE的范围分别为499.6-203.9 kJ / mol。此外，计算出的BDE与大量可用的实验BDE非常吻合。还考虑了溶剂效应，并且在气相和庚烷，DMSO或水中计算出的N-H BDE之间存在相当大的差异。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第11期|共12页
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Jose R. B. Gomes; Maria D. M. C. Ribeiro da Silva; Manuel A. V. Ribeiro da Silva;
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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. Solvent and Structural Effects in the N-H Bond Homolytic Dissociation Energy [J] . Jose R. B. Gomes, Maria D. M. C. Ribeiro da Silva, Manuel A. V. Ribeiro da Silva The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第11期

机译：N-H键均解离能中的溶剂和结构效应
2. N-H and N-Cl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data [J] . OReilly R.J., Karton A., Radom L. International Journal of Quantum Chemistry . 2012,第7a8期

机译：N-H和N-Cl均价键解离能和自由基稳定能：通过与基准质量的W2w数据进行比较，对理论程序进行评估
3. Homolytic C-H and N-H Bond Dissociation Energies of Strained Organic Compounds [J] . Yong Feng, Lei Liu, Jin-Ti Wang, The Journal of Organic Chemistry . 2004,第9期

机译：应变有机化合物的均相C-H和N-H键解离能
4. Comparison of a Ring Ion Guide and a Quadrupole Collision Cell for Threshold Collision-Induced Dissociation Ag(N-(methyl)_(n)acetamide)(solvent)~(+) Bond-Energy Determinations. [C] . Vladimir A. Romanov, Udo H. Verkerk, Chi-Kit Siu, ASMS Conference on Mass Spectrometry and Allied Topics . 2008

机译：环离子导向和四极碰撞细胞对阈值碰撞诱导的解离Ag（N-（甲基）_（N）乙酰胺）（溶剂）〜（+）键 - 能量测定的比较。
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. Publisher Correction: Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost [O] . Peter C. St. John, Yanfei Guan, Yeonjoon Kim, -1

机译：出版商更正：预测接近化学准确度的有机均裂键解离焓并具有亚秒级的计算成本
7. Homolytic C-H and N-H Bond Dissociation Energies of Strained Organic Compounds [O] . -1

机译：均匀C-H和应变有机化合物的N-H粘合解离能
8. Homolytic bond dissociation energies for C-H bonds adjacent to sulfur and aromatic moieties: The effects of substituents of C-H bond strengths of the benzylic positions in coal model compounds [R] . Alnajjar, M. S., Franz, J. A., Gleicher, G. J., 1993

机译：与硫和芳香族部分相邻的C-H键的均聚键解离能：煤模型化合物中苄基位置的C-H键强度取代基的影响

Solvent and Structural Effects in the N-H Bond Homolytic Dissociation Energy

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