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2011 | 9 | 3 | 792-799
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
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
Wydawca

Czasopismo
Rocznik
Tom
9
Numer
3
Strony
792-799
Opis fizyczny
Daty
wydano
2011-06-01
online
2011-02-26
Twórcy
autor
  • School of Physics, Ludong University, Yantai, 264025, China
autor
  • College of Mechanical and Electronic Engineering, Hebei University of Science and Technology, Shijiazhuang, 050054, China
autor
  • College of Mechanical and Electronic Engineering, Hebei University of Science and Technology, Shijiazhuang, 050054, China
autor
  • School of Physics, Ludong University, Yantai, 264025, China
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Typ dokumentu
Bibliografia
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Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-010-0099-4
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