NICS values in gas phase, implicit solvents and micro-solvated systems

作者：Valadbeigi Younes^*

来源：Computational and Theoretical Chemistry, 2017, 1102: 44-50.

DOI：10.1016/j.comptc.2017.01.004

• Solvent effect
• Micro-solvation
• NICS index
• Hydroquinone
• Aromaticity

Effect of explicit micro-solvation on the nucleus-independent chemical shift (NICS) values of cyanuric acid (CA) and hydroquinone (HQ) were studied. It was shown that the decrease in the NICS values of the micro-solvated CA and HQ can be interpreted basis on the strength of the hydrogen bonds formed between the solvating molecules (H2O, CH3OH, NH3) and the aromatic compounds. Also, the NICS values for 8 molecules in 10 different solvents were calculated and an equation as NICS(epsilon) =NICSaq- a epsilon(beta) was proposed, where, NICSaq is the NICS value in water, a is the dielectric constant of the solvent and a and 13 are constants. It was found that both implicit solvents and micro-solvation decrease the absolute values of NICS index. However, effect of micro-solvation on the NICS values was more than the effect of implicit solvents. 2017 Elsevier B.V.

• 出版日期2017-2-15