Simultaneous interactions of pyridine with substituted benzene ring and H-F in X-benaSyenpyr center dot center dot center dot H-F complexes: a cooperative study

作者：Gholipour Ali Reza^*; Saydi Hassan; Neiband Marzeih Sadat; Neyband Razieh Sadat

来源：Structural Chemistry, 2012, 23(2): 367-373.

DOI：10.1007/s11224-011-9882-0

• Cooperative effects
• T-shape stacking
• Atoms in molecules (AIM)
• Natural bond orbital (NBO)

The cooperative effects between T-shape stacking and hydrogen bond interactions in X-benaSyenpyr center dot center dot center dot H-F complexes were investigated in this work. The results indicate that the electron-withdrawing/donating substituents decrease/increase the magnitude of the binding energies compared to the unsubstituted X-benaSyenpyr center dot center dot center dot H-F (X = H) complex. The cooperative effects have been studied while using the atoms in molecules (AIM) and natural bond orbital (NBO) methods, allowing us to evaluate the interplay between T-shape stacking and hydrogen bond interactions. There are good relationships among binding energies, Hammett constants, geometrical parameters, and the results of AIM and NBO analysis in X-benaSyenpyr center dot center dot center dot H-F complexes.

• 出版日期2012-4