Role of intramolecular hydrogen bonding in the excited-state intramolecular double proton transfer (ESIDPT) of calix[4]arene: A TDDFT study

Role of intramolecular hydrogen bonding in the excited-state intramolecular double proton transfer (ESIDPT) of calix[4]arene: A TDDFT study

The time-dependent density functional theory (TDDFT) method was performed to investigate the excited-state intramolecular double proton transfer (ESIDPT) reaction of calix[4]arene (C4A) and the role of the intramolecular hydrogen bonds in the ESIDPT process. The geometries of C4A in the ground state...

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Bibliographic Details
Main Authors: Wang Se, Wang Zhuang, Hao Ce
Format: Article
Language:English
Published: De Gruyter 2016-01-01
Series:Open Physics
Subjects:
intramolecular hydrogen bond
esidpt
calix[4]arene
excited state
tddft
03.65.db
Online Access:https://doi.org/10.1515/phys-2016-0067

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