The Weakening or Enhancing of $N$-$H\cdots O$ Intermolecular Hydrogen Bond in Different Solvents Revealed by Density Functional Calculations
Year: 2015
Author: Donglin Li, Yufang Liu
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 3 : pp. 164–171
Abstract
Time-dependent density functional theory (TDDFT) method has been performed to investigate the properties of $N_1$-$H_1\cdots O_1$ hydrogen bond of $N$-methylaniline-DMSO complex (complex I) and $N$-methylaniline-acetone complex (complex II) in the excited state. The infrared spectra are in good agreement with the experiment data. The analysis of the bond length and AIM (atoms in molecules) demonstrated that the $N_1$-$H_1\cdots O_1$ hydrogen bond is weakening from DMSO to acetone in the ground state. That is to say, the intermolecular hydrogen bond $N_1$-$H_1 \cdots O_1$ between $N$-methylaniline and solvent molecular is stronger with the polarity of solvent stronger. Upon photoexcitation, the analysis of AIM implies that the intermolecular complex II is enhanced. Interestingly, the hydrogen bond $N_1$-$H_1\cdots O_1$ of complex I is weakened. The analysis of molecular orbital also support the results that the intermolecular hydrogen bond $N_1$-$H_1 \cdots O_1$ of complex I is weakened whereas it of complex II is enhanced.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.072215.082315a
Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 3 : pp. 164–171
Published online: 2015-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 8
Keywords: hydrogen bond electrostatic potential AIM N-methylaniline DFT.
Author Details
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