Tuning the N‧ ‧ ‧ H H-bonding strength in Triazine-(HF)n(HCl)3-n (n=0-3) complexes
Publish place: 6th National Congress on Strategic Research in Chemical and Chemical Engineering with Emphasis on Iranian Native Technologies
Publish Year: 1398
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
CBGCONF06_154
تاریخ نمایه سازی: 28 بهمن 1398
Abstract:
In this project, the strength of N‧ ‧ ‧ H hydrogen bond was investigated in Triazine-(HF)n(HCl)3-n (n= 0-3) complexes by quantum chemical calculations. All the structures were optimized at M062X/6-311++G(d,p) level of theory. In order to clarify the characteristics of the interaction and better explanation of the geometrical changes and bonding parameters in the under study complexes, different population analyses were carried out. The energy analysis indicating that binding energy decreases when the Cl atoms increases. Additionally, the areas with positive and negative electrostatic potentials were determined by using molecular electrostatic potential (MEP). According to the obtained results, the stronger N‧ ‧ ‧ H hydrogen bond leads to increase in the electrostatic potential in the center of Triazine ring.
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Authors
Hossein Roohi
Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box ۹۸۱۳۵-۶۷۴, Rasht, Iran
Alireza Safari
Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box ۹۸۱۳۵-۶۷۴, Rasht, Iran