Does the more notable cooperativity correspond to the higher stability? A comparative theoretical investigation on cooperativity effect upon addition of Na+ and F- into N-(hydroxymethyl)acetamide dimer

作者：Jia, Wan-li; Shi, Wen-jing^*; Ren, Fu-de; Ding, Xiong

来源：Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry , 2015, 54(6): 720-733.

• Theoretical chemistry
• Cooperativity effect
• Stability
• Hydrogen bond
• Thermodynamic cooperativity
• Electron density

The cooperativity effects between the O/N-H center dot center dot center dot O H-bonding and Na+center dot center dot center dot O or O/N-H center dot center dot center dot F- interactions in the N-(hydroxymethyl)acetamide (HA) complexes with Na+ or F- have been investigated using the B3LYP, MP2(full) and M06-2X methods with the 6-311++G** basis set. The thermodynamic cooperativities have also been studied. The results show the presence of cooperativity effects in HA center dot center dot center dot HA center dot center dot Na+/F-, while the anti-cooperativity effects are found in HA center dot center dot center dot Na+/F-center dot center dot center dot HA. The cooperativity effects are seen preferably in the HA complexes with F-, while the anti-cooperativity effects tend to be in the systems with Na+. The thermodynamic cooperativities in HA center dot center dot center dot Na+/F-center dot center dot center dot HA are greater than those in HA center dot center dot center dot HA center dot center dot center dot Na+/F- . Interestingly, the cooperative structure is more stable than the anti-cooperative structure for the complex with F- while it is reverse for the Na+ system; the thermodynamic cooperativity is not in agreement with the cooperativity effect evaluated by interaction energy. The origin of stability and cooperativity effect has been examined by using the shifts of electron density and AIM (atoms in molecules) analyses.

• 出版日期2015-6
• 单位中北大学; 山西医科大学