We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between hydrogen-bonding and cation-molecule interactions and thermodynamic property in the 1: 2 (Na: N-(Hydroxymethyl)acetamide) ternary complex.
- Authors
Feng, Guo-rui; Qi, Ting-ye; Shi, Wen-jing; Guo, Yu-xia; Zhang, Yu-jiang; Guo, Jun; Kang, Li-xun
- Abstract
The cooperativity effects between the O/N-H∙∙∙O hydrogen-bonding and Na∙∙∙O cation-molecule interactions in the 1: 2 (Na: N-(Hydroxymethyl)acetamide) systems were investigated at the B3LYP/6-311++G**, MP2(full)/6-311++G** and MP2(full)/aug-cc-pvtz levels. The thermodynamic cooperativity calculations were also carried out for two pathways of the ternary-complex formation. The result shows that, in most ternary complexes, the O/N-H∙∙∙O and Na∙∙∙O interactions are weakened in comparison with those in binary systems, leading to the anti-cooperativity effects, in particular in the complexes in which only the Na∙∙∙O interactions exist. Shifts of electron density confirm the existence of anti-cooperativity. The increase of favorable enthalpic contribution leads to the positive cooperativity effect with negative Δ G on forming the ternary complex by initial N-(Hydroxymethyl)acetamide dimer followed by addition of Na. In forming the ternary complex by Na∙∙∙N-(Hydroxymethyl)acetamide with the second N-(Hydroxymethyl)acetamide unit, the large unfavorable entropy change leads to the negative cooperativity effect with positive Δ G. The ternary complex is more easily formed by the pathway in which Na binds to N-(Hydroxymethyl)acetamide dimer. [Figure not available: see fulltext.]
- Subjects
HYDROGEN bonding; CATIONS; MOLECULAR dynamics; THERMODYNAMICS; ACETAMIDE
- Publication
Journal of Molecular Modeling, 2014, Vol 20, Issue 3, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-014-2154-3