Boric acid, 'carbonic' acid, and N-containing oxyacids in aqueous solution: Ab initio studies of structure, pK(a), NMR shifts, and isotopic fractionations

Tossell JA

首页> 外文期刊>Geochimica et Cosmochimica Acta: Journal of the Geochemical Society and the Meteoritical Society >Boric acid, 'carbonic' acid, and N-containing oxyacids in aqueous solution: Ab initio studies of structure, pK(a), NMR shifts, and isotopic fractionations

【24h】

Boric acid, 'carbonic' acid, and N-containing oxyacids in aqueous solution: Ab initio studies of structure, pK(a), NMR shifts, and isotopic fractionations

机译：水溶液中的硼酸，“碳酸”酸和含N的含氧酸：从头开始研究结构，pK（a），NMR位移和同位素分馏

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

B(OH)(3) and CO2 are acidic species of considerable geochemical importance, yet the microscopic nature of the acid dissociation reactions for these B and C species is not well understood. Quantum mechanical methods have recently been applied to the direct ab initio calculation of pK(a) values for many organic and inorganic weak acids, but the B and C acids have not yet been considered in detail. In the present study, pKa values are calculated quantum mechanically for the oxyacids B(OH)(3), H2CO3 and HNO3, which have experimental first pK(a) values of 9.2, 6.4 and -1.3, respectively. We calculate the gas-phase reaction free energies at the highly accurate CBS-QB3 ab initio quantum mechanical level and reaction free energies of hydration using a polarizable continuum method.

机译：B（OH）（3）和CO2是具有重大地球化学重要性的酸性物质，但对于这些B和C物质的酸离解反应的微观性质尚不十分清楚。量子力学方法最近已被用于许多有机和无机弱酸的pK（a）值的直接从头计算，但是B和C酸尚未被详细考虑。在本研究中，pKa值是对含氧酸B（OH）（3），H2CO3和HNO3进行量子力学计算的，它们的实验第一pK（a）值分别为9.2、6.4和-1.3。我们使用可极化连续谱方法，计算了从头算量子力学水平高度精确的CBS-QB3气相反应自由能和水合反应自由能。

著录项

来源
《Geochimica et Cosmochimica Acta: Journal of the Geochemical Society and the Meteoritical Society》 |2005年第24期|共12页
作者
Tossell JA;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类地球化学;
关键词
DENSITY-FUNCTIONAL THEORY; MOLECULAR-ORBITAL CALCULATIONS; NUCLEAR-MAGNETIC-RESONANCE; COMPLETE BASIS-SET; GAS-PHASE; THERMODYNAMIC CYCLES; CARBOXYLIC-ACIDS; VIBRATIONAL FREQUENCIES; CONTINUUM MODEL; DIOXIDE SYSTEM;

机译：密度泛函理论;分子轨道计算;核磁共振;完全基集;气相;热力学循环;羧酸;振动频率;连续模型;二氧化体系;

相似文献

外文文献
中文文献
专利

1. Boric acid, "carbonic" acid, and N-containing oxyacids in aqueous solution: Ab initio studies of structure, pK(a), NMR shifts, and isotopic fractionations [J] . Tossell JA Geochimica et Cosmochimica Acta: Journal of the Geochemical Society and the Meteoritical Society . 2005,第24期

机译：水溶液中的硼酸，“碳酸”酸和含N的含氧酸：从头开始研究结构，pK（a），NMR位移和同位素分馏
2. Ab Initio Quantum Chemical Studies of the pK↓(a)'s of Hydroxybenzoic Acids in Aqueous Solution with Special Reference to the Hydrophobicity of Hydroxybenzoates and Their Binding to Surfactants [J] . Warwick A. Shapley, George B. Bacskay, Gregory G. Warr The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 1998,第9a12期

机译：水溶液中羟基苯甲酸的pK↓（a）的从头算量子化学研究，特别是羟基苯甲酸酯的疏水性及其与表面活性剂的结合
3. Ab Initio quantum chemical Studies of the pK_a's of Hydroxybenzoic Acids in Aqueous Solution with Special Reference to the Hydrophobicity of Hydroxybenzoates and Their Binding to Surfactants [J] . Warwick A. Shapley, George B. Bacskay, Gregory G. Warr The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 1998,第11期

机译：水溶液中羟基苯甲酸的pK_a的从头算量子化学研究，特别是羟基苯甲酸酯的疏水性及其与表面活性剂的结合
4. Deuterium Isotope Effects, △pK = pK_(D2O) - pK_(H2O) on the Second Dissociation of Carbonic Acid by Raman Spectroscopy [C] . J. Noel, L.M.S.G.A. Applegarth, P.R. Tremaine Annual conference of the Canadian Nuclear Society;CNS/CNA student conference . 2013

机译：氘同位素对拉曼光谱法对碳酸第二次解离的影响△pK = pK_（D2O）-pK_（H2O）
5. Stoichiometry and Crystal Structure of Poly (Lactic Acid) (PLA) Stereocomplex (SC) in Cold-Crystallization and Solution-Grown Crystals as Studied by Solid-State NMR and 13C Isotope Labeling [D] . Zhou, Wenxuan. 2018

机译：通过固态NMR和13C同位素标记研究的冷结晶和溶液生长晶体中聚（乳酸）（PLA）立体络合物（SC）的化学计量和晶体结构
6. Theoretical Study on Ionization of Boric Acid in Aqueous Solution by Ab Initio and DFT Methods at T=298.15 K [O] . Hoodad GHANIZADEH, Farhoush KIANI, Fardad KOOHYAR, 2020

机译：在T = 298.15 K时从头算和DFT方法对水溶液中硼酸电离的理论研究
7. Theoretical Study on Ionization of Boric Acid in Aqueous Solution by Ab Initio and DFT Methods at T=298.15 K [O] . Hoodad GHANIZADEH, Farhoush KIANI, Fardad KOOHYAR, 2020

机译：通过T = 298.15 k的IA> AB Initio 和DFT方法在水溶液中硼酸电离的理论研究
8. Kinetics of the Reactive Dissolution of the Nitrogen Oxides and Oxyacids in Aqueous Solution [R] . Schwartz, S. E., White, W. H. 1981

机译：氮氧化物和含氧酸在水溶液中反应溶解的动力学

Boric acid, 'carbonic' acid, and N-containing oxyacids in aqueous solution: Ab initio studies of structure, pK(a), NMR shifts, and isotopic fractionations

摘要

著录项

相似文献

相关主题

期刊订阅