Zottola Mark A
Department of Chemistry, University of Alabama-Birmingham, Birmingham, AL 35294, United States.
J Mol Graph Model. 2009 Sep;28(2):183-6. doi: 10.1016/j.jmgm.2009.06.005. Epub 2009 Jul 4.
Cyanide (CN) is considered to be a terrorist chemical weapon due to its ready availability in multi-kilogram quantities and multi-modal means of intoxication. The body uses the sulfur transferase enzyme rhodanese to detoxify cyanide via conversion of cyanide to thiocyanate. This paper explores the potential energy surfaces for the conversion of cyanide anion and hydrogen cyanide to thiocyanate anion and thiocyanic acid, respectively. The potential energy surface for the conversion of cyanide anion to thiocyanate shows that the formation of thiocyanate (SCN) is vastly preferred to formation of its isomer SNC. However, the potential energy surface for the conversion of hydrogen cyanide to thiocyanic acid reveals that the formation of HSCN and HNCS would be relatively equal. The failure for analytical methods to detect HNCS is rationalized by the observation that deprotonation of either HNCS or HSCN leads to the same thiocyanate anion.
由于氰化物（CN）易于获取多千克的量且有多种中毒方式，它被视为一种恐怖主义化学武器。人体利用硫转移酶硫氰酸酶通过将氰化物转化为硫氰酸盐来解毒。本文分别探讨了氰化物阴离子和氰化氢转化为硫氰酸盐阴离子和硫氰酸的潜在能量面。氰化物阴离子转化为硫氰酸盐的潜在能量面表明，硫氰酸盐（SCN）的形成远比其异构体SNC的形成更受青睐。然而，氰化氢转化为硫氰酸的潜在能量面显示，HSCN和HNCS的形成相对相当。分析方法无法检测到HNCS这一情况可通过以下观察结果来解释：HNCS或HSCN的去质子化都会导致相同的硫氰酸盐阴离子。
