Solute relaxation on the solvatochromism of ortho-betaine dyes. A sequential Monte Carlo/quantum mechanics study
文献信息
发布日期
2004-04-06
DOI
10.1039/B315806C
影响因子
3.676
作者
Marcelo Zaldini Hernandes, Ricardo Longo, Kaline Coutinho, Sylvio Canuto
查看原文
摘要
Molecular relaxation in solution, estimated by thermodynamic perturbation theory, is shown to be important even for a qualitative description of the solvent effects on the solvatochromic shifts of flexible betaine dyes. It is shown that the most stable conformer of the ortho-betaine has a dihedral angle φ = 30° in the gas phase and φ = 60° in aqueous solution. This relaxation alone is responsible for about 30% of the overall blue shift observed in the n → π* transition of betaine in water. In addition, it was observed that the π → π* transitions are actually red shifted in the gas phase due to internal rotation. The total solvatochromism of about 6000 cm−1 estimated with a Monte Carlo/quantum mechanics sequential methodology is in reasonable agreement with the experimental shift of the absorption spectra in water and in toluene.
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来源期刊
Physical Chemistry Chemical Physics
CiteScore:
5.5
自引率:
10.3%
年发文量:
3036
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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