Open AccessН-комплексы 1,2-нафтохинона с молекулами воды в водном растворе и их влияние на сдвиги полос поглощения
Author(s) -
С.Н. Цеплина,
E.E. Цеплин
Publication year - 2021
Publication title -
optika i spektroskopiâ
Language(s) - English
Resource type - Journals
eISSN - 2782-6694
pISSN - 0030-4034
DOI - 10.21883/os.2021.05.50884.40-20
Subject(s) - aqueous solution , polarizable continuum model , chemistry , time dependent density functional theory , hexane , molecule , absorption spectroscopy , naphthoquinone , density functional theory , absorption (acoustics) , hydrogen bond , polar , 1,4 naphthoquinone , analytical chemistry (journal) , computational chemistry , polarizability , materials science , organic chemistry , solvation , physics , optics , astronomy , composite material
Optical absorption spectra of 1,2-naphthoquinone in non-polar (n-hexane) and polar (water) solvents were obtained. It is shown that the use of quantum chemical calculations based on time-dependent density functional theory (TDDFT B3LYP/6-311+G(d, p)) with the polarizable continuum model (PCM) for calculating 1,2-naphthoquinone in a solution of n-hexane and hydrogen complex of 1,2-naphthoquinone with two water molecules in an aqueous medium describes well the shifts of the absorption bands of 1,2-naphthoquinone in a water solution compared to a solution in n-hexane. Based on the analysis of deviations of the calculated band shifts from the experimental ones, the question of the formation of 1,2-naphthoquinone hydrogen complexes with n water molecules (n = 1-4) in an aqueous solution is considered.