4.4 Article

How relevant are S = O and P = O double bonds for the description of the acid molecules H2SO3, H2SO4, and H3PO4, respectively?

期刊

JOURNAL OF MOLECULAR MODELING
卷 6, 期 2, 页码 282-288

出版社

SPRINGER
DOI: 10.1007/PL00010730

关键词

acid molecules; Lewis structures; natural bond orbitals; octet rule

向作者/读者索取更多资源

The acid molecules H2SO3, H2SO4, and H3PO4 are usually drawn using Lewis structures which exhibit the octet extension by 3d-orbitals on sulfur and phosphorus, respectively. Thus, S=O and P=O double bonds are assumed to be formed. The natural d-orbital occupancies on S and P, however, were calculated to be as low as 0.1 e, and therefore, an octet extension can hardly be expected. After the natural bond orbitals (NBO) search procedure was forced to attempt to form different Lewis structures of bonds and lone pairs, we defined the optimal Lewis structure, if a dominant structure exists at all, by the maximum electronic charge in Lewis orbitals. Indeed, sulfur obeys the octet rule in the optimal zwitterionic Lewis structures and does not form S=O double bonds. No dominant resonance structure could be found for H3PO4 where polarized PO pi-bond and zwitterionic PO bond structures exhibit similar weights.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.4
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据