Double hydrogen bond interaction in 7-azaindole complexes with protic solvents

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• 作者：Sara Fakhraee ; ^{fakhraee@pnu.ac.ir} ; ^{sara.fakhraee@gmail.com} ; Maryam Souri
• 关键词：7-Azaindole ; Protic solvent ; Double hydrogen bond ; Atoms in molecules ; Natural bond orbital ; Aromaticity ; Energy decomposition analysis
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：70
• 期：Complete
• 页码：45-53
• 全文大小：1217 K
• 卷排序：70

文摘

The mutation was properly modelized via double hydrogen bonding complexes of 7-azaindole (7AI) with protic solvents. AIM and NBO analyses and the aromaticity calculations of 7AI complexes confirm that the 7AI-formic acid complex has the strongest interaction to achieve the tautomerization. The results show partially electrostatic-partially covalent nature for N⋯H hydrogen bond in 7AI-formic acid complex. Localized molecular orbital energy decomposition reveals an competitive correlation between polarization and electrostatic components of attraction energy to determine the nature of hydrogen bonds.