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

• Autorzy: Hongfei Wang , Meishan Wang , Mingliang Xin , Enfu Liu , Chuanlu Yang
• 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

Słowa kluczowe

EN

hydrogen bond; excited state; spectral redshift; spectral blue-shift; orbital transition; electronic transition; strengthening; weakening

• Czasopismo: Open Physics
• Rocznik: 2011
• Tom: 9
• Numer: 3
• Strony: 792-799

Daty

wydano

2011-06-01

online

2011-02-26

Twórcy

autor

Hongfei Wang

• School of Physics, Ludong University, Yantai, 264025, China

autor

Meishan Wang

• School of Physics, Ludong University, Yantai, 264025, China,

autor

Mingliang Xin

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

autor

Enfu Liu

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

autor

Chuanlu Yang

• School of Physics, Ludong University, Yantai, 264025, China

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Identyfikatory

DOI

10.2478/s11534-010-0099-4