Centre of Studies in Surface Science and Technology School of Chemistry, Sambalpur University, Jyoti Vihar, 768019, India.
J Mol Model. 2014 Sep;20(9):2408. doi: 10.1007/s00894-014-2408-0. Epub 2014 Aug 16.
Molecular interaction between dioxane and methanol involves certain polar and nonpolar bonding to form a one to one complex. Interatomic distances between hydrogen and oxygen within 3 Å have been considered as hydrogen bonding. Optimizations of the structures of dioxane-methanol complexes were carried out considering any spatial orientation of a methanol molecule around a chair/boat/twisted-boat conformation of dioxane. From 45 different orientations of dioxane and water, 23 different structures with different local minima were obtained and the structural characteristics like interatomic distances, bond angles, dihedral angles, dipole moment of each complex were discussed. The most stable structure, i.e., with minimum heat of formation is found to have a chair form dioxane, one O-H…O, and two C-H…O hydrogen bonds. In general, the O-H…O hydrogen bonds have an average distance of 1.8 Å while C-H…O bonds have 2.6 Å. The binding energy of the dioxane-methanol complex is found to be a linear function of number of O-H…O and C-H…O bonds, and hydrogen bond length.
二恶烷和甲醇之间的分子相互作用涉及某些极性和非极性键合，形成一比一的配合物。氢和氧之间的原子间距离在 3Å 以内被认为是氢键。考虑到甲醇分子在二恶烷的椅式/船式/扭曲船式构象周围的任何空间取向，对二恶烷-甲醇配合物的结构进行了优化。从 45 个不同的二恶烷和水的取向中，得到了 23 个具有不同局部最小值的不同结构，并讨论了每个配合物的原子间距离、键角、二面角、偶极矩等结构特征。最稳定的结构，即具有最小生成热的结构，被发现具有椅式二恶烷、一个 O-H…O 和两个 C-H…O 氢键。一般来说，O-H…O 氢键的平均距离为 1.8Å，而 C-H…O 键的距离为 2.6Å。二恶烷-甲醇配合物的结合能被发现是 O-H…O 和 C-H…O 键数以及氢键长度的线性函数。
