کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5394136 | 1505611 | 2013 | 12 صفحه PDF | دانلود رایگان |
- Synergetic effect is present in the complex with moderate interactions.
- Anti-synergetic effect occurs in the system with strong O/NHâ¯Fâ anionic H-bond.
- Shift of electron density confirms the existence of cooperativity.
The synergetic effects between the O/NHâ¯Fâ anionic hydrogen-bonding and conventional O/NHâ¯O hydrogen-bonding interactions in the 1:2 (Fâ:N-(Hydroxymethyl)acetamide) ternary systems are investigated at the B3LYP/6-311++G** and MP2/6-311++G** levels. The non-additivity energies are also calculated. The result shows that the distance RFâ¯H of the NHâ¯Fâ H-bond in the ternary system is shortened greatly in comparison with that in the binary complex. The O/NHâ¯O H-bonding interaction is increased due to the presence of the O/NHâ¯Fâ H-bond upon ternary-system formation. Furthermore, the increase of the Hâ¯O interaction in the OHâ¯OH, NHâ¯OH or NHâ¯OC link is more notable than that in the OHâ¯OC contact. The synergetic effect is found in the conformation formed by the O/NHâ¯Fâ and O/NHâ¯O interactions, while the anti-synergetic effect is present in the complex where only the O/NHâ¯Fâ H-bond is found and the O/NHâ¯O H-bond is broken in going from the binary to ternary complex. Shift of electron density confirms the existence of cooperativity.
The synergetic effects between the O/NHâ¯Fâ anionic H-bonding and O/NHâ¯O H-bonding interactions in the N-(Hydroxymethyl)acetamide) ternary complexes with Fâ are investigated using the B3LYP and MP2 methods. The synergetic effect is found in the conformations formed by the O/NHâ¯Fâ and O/NHâ¯O interactions, while the anti-synergetic effect is present in the complexes where only the O/NHâ¯Fâ anionic H-bond is found.
Journal: Computational and Theoretical Chemistry - Volume 1014, 15 June 2013, Pages 68-79