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Volume 6, Issue 3
The Weakening or Enhancing of $N$-$H\cdots O$ Intermolecular Hydrogen Bond in Different Solvents Revealed by Density Functional Calculations

Donglin Li & Yufang Liu

DOI: 10.4208/jams.072215.082315a

J. At. Mol. Sci., 6 (2015), pp. 164-171.

Published online: 2015-06

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  • 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.

  • Keywords

hydrogen bond, electrostatic potential, AIM, N-methylaniline, DFT.

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address

yf-liu@htu.cn (Yufang Liu)

  • BibTex
  • RIS
  • TXT
@Article{JAMS-6-164, author = {Li , Donglin and Liu , Yufang}, title = {The Weakening or Enhancing of $N$-$H\cdots O$ Intermolecular Hydrogen Bond in Different Solvents Revealed by Density Functional Calculations}, journal = {Journal of Atomic and Molecular Sciences}, year = {2015}, volume = {6}, number = {3}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.072215.082315a}, url = {http://global-sci.org/intro/article_detail/jams/8233.html} }
TY - JOUR T1 - The Weakening or Enhancing of $N$-$H\cdots O$ Intermolecular Hydrogen Bond in Different Solvents Revealed by Density Functional Calculations AU - Li , Donglin AU - Liu , Yufang JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 164 EP - 171 PY - 2015 DA - 2015/06 SN - 6 DO - http://doi.org/10.4208/jams.072215.082315a UR - https://global-sci.org/intro/article_detail/jams/8233.html KW - hydrogen bond, electrostatic potential, AIM, N-methylaniline, DFT. AB -

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.

Li , Donglin and Liu , Yufang. (2015). The Weakening or Enhancing of $N$-$H\cdots O$ Intermolecular Hydrogen Bond in Different Solvents Revealed by Density Functional Calculations. Journal of Atomic and Molecular Sciences. 6 (3). 164-171. doi:10.4208/jams.072215.082315a
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