Theoretical Study on Interactions between N-Butylpyridinium Nitrate and Thiophenic Compounds

摘要

By using density functional theory calculations, we have performed a systemic study on the electronic structures and topological properties of interactions between N-butylpyridinium nitrate ([BPY]~+[NO3]~-) and thiophene (TS), benzothiophene (BT), dibenzothiophene (DBT), naphthalene (NAP). The most stable structure of [BPY]~+[NO3]~- ion pair indicates that hydrogen bonding interactions between oxygen atoms on [NO3]~- anion and C2-H2 on pyridinium ring play a dominating role in the formation of ion pair. The occurrence of hydrogen bonding, π···H-C, and π···π interactions between [BPY]~+[NO3]~- and TS, BT, DBT, NAP has been corroborated at the molecular level. But hydrogen bonding and π···π interactions between [BPY]~+[NO3]~- and NAP are weak in terms of structural properties and NBO, ATM analyses. DBT is prior to adsorption on N-butylpyridinium nitrate ionic liquid.