Dutton Andrew S, Fukuto Jon M, Houk K N
Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569, USA.
Methods Enzymol. 2005;396:26-44. doi: 10.1016/S0076-6879(05)96003-5.
This chapter reviews computational methods based on quantum mechanics and commonly used commercial programs for the exploration of chemical phenomena, particularly in the field of nitrogen oxides. Examples from the literature are then used to demonstrate the application of these methods to the chemistry and biochemistry of various nitrogen oxides. These examples include determining reaction mechanisms using computed reaction energies, predicting rates of reactions using transition state theory, and determining chemical properties such as hydration equilibria, pKa's, and reduction potentials.
本章回顾了基于量子力学的计算方法以及用于探索化学现象，特别是氮氧化物领域化学现象的常用商业程序。然后引用文献中的例子来说明这些方法在各种氮氧化物的化学和生物化学中的应用。这些例子包括使用计算得到的反应能量确定反应机理、使用过渡态理论预测反应速率，以及确定诸如水合平衡、pKa值和还原电位等化学性质。
