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Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study

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Central European Journal of Physics

Abstract

The time-dependent density functional theory (TDDFT) method was performed to investigate the hydrogenbonding dynamics of methyl cyanide (MeNC) as hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent. The ground-state geometry optimizations and electronic transition energies and corresponding oscillation strengths of the low-lying electronically excited states for the isolated MeNC and MeOH monomers, the hydrogen-bonded MeNC-MeOH dimer and MeNC-2MeOH trimer are calculated by the DFT and TDDFT methods, respectively. An intermolecular hydrogen bond N≡C…H-O is formed between MeNC and methanol molecule. According to Zhao’s rule on the excited-state hydrogen bonding dynamics, we find the intermolecular hydrogen bonds N≡C…H-O are strengthened in electronically excited states of the hydrogen-bonded MeNC-MeOH dimer and MeNC-2MeOH trimer, with the excitation energy of a related excited state being lowered and electronic spectral redshifts being induced. Furthermore, the hydrogen bond strengthening in the electronically excited state plays an important role on the photophysics and photochemistry of MeNC in solutions

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Authors and Affiliations

  1. School of Physics, Ludong University, Yantai, 264025, China

    Hongfei Wang, Meishan Wang & Chuanlu Yang

  2. College of Mechanical and Electronic Engineering, Hebei University of Science and Technology, Shijiazhuang, 050054, China

    Mingliang **n & Enfu Liu

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  1. Hongfei Wang
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  2. Meishan Wang
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  3. Mingliang **n
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Correspondence to Meishan Wang.

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Wang, H., Wang, M., **n, M. et al. Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study. centr.eur.j.phys. 9, 792–799 (2011). https://doi.org/10.2478/s11534-010-0099-4

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