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Effects of intermolecular hydrogen bonding on the excited-state proton transfer properties of the cinnamonitrile–methanol complex

Yang, Dapeng ; Qi, Ruiquan

Canadian journal of chemistry, 2013-03, Vol.91 (3), p.229-234 [Revista revisada por pares]

Ottawa: NRC Research Press

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Título:
Effects of intermolecular hydrogen bonding on the excited-state proton transfer properties of the cinnamonitrile–methanol complex
Autor: Yang, Dapeng ; Qi, Ruiquan
Materias: Charge transfer ; Chemical bonds ; Chemical properties ; Composition ; Coordination compounds ; Density functional theory ; Density functionals ; déplacement spectral vers le rouge ; Electric properties ; Electron transitions ; Excitation ; excited-state proton transfer ; Geometry ; Hydrogen ; Hydrogen bonding ; Hydrogen bonds ; Hydrogen-based energy ; liaison hydrogen ; Methanol ; Molecular chemistry ; Molecular dynamics ; Monomers ; Nitriles ; Phase transitions ; Production processes ; Protons ; Red shift ; spectral redshift ; Time dependence ; transfert de charge ; transfert de proton dans l'état excite
Es parte de: Canadian journal of chemistry, 2013-03, Vol.91 (3), p.229-234
Descripción: The time-dependent density functional theory (TD-DFT) method was used to study the excited-state proton transfer (ESPT) properties of the hydrogen-bonded cinnamonitrile (3TPAN)–methanol (MeOH) complex (3TPAN–MeOH). The intermolecular hydrogen bonds N 1 ···H 11 in both the ground state S 0 and the excited state S 1 were demonstrated by the optimized geometric structures of the hydrogen-bonded 3TPAN–MeOH complex. While in the excited state S 3 , a new hydrogen bond H 11 ···O 1 was formed after the ESPT took place from the hydrogen-bonded MeOH molecule to the 3TPAN moiety. It was demonstrated that the electronic transitions of the S 1 states for both the 3TPAN monomer (including the S 3 state) and the hydrogen-bonded 3TPAN–MeOH complex should be of a localized-excited (LE) nature on the 3TPAN molecule, while the S 3 state of the hydrogen-bonded 3TPAN–MeOH complex should be of charge transfer (CT) character from the hydrogen-bonded MeOH molecule (through O 1 ···H 11 ) to the 3TPAN moiety. The S 3 -state proton transfer and charge transfer due to the intermolecular hydrogen-bonding interaction should be the reasons for the remarkable redshift (0.91 eV) of the S 3 -state electronic energy for the hydrogen-bonded 3TPAN–MeOH complex compared with that of the 3TPAN monomer.
Editor: Ottawa: NRC Research Press
Idioma: Inglés

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Effects of intermolecular hydrogen bonding on the excited-state proton transfer properties of the cinnamonitrile–methanol complex

Yang, Dapeng ; Qi, Ruiquan

Ottawa: NRC Research Press

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