Theoretical and experimental studies of the interactions between Au2− and nucleobases

Literature Information

Publication Date 2013-12-02
DOI 10.1039/C3CP54478H
Impact Factor 3.676
Authors

Hong-Guang Xu, Wei-Jun Zheng, Jun Li


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Abstract

Combined anion photoelectron spectroscopy and relativistic quantum chemical studies are conducted on nucleobase–Au2− cluster anions. The vertical detachment energies of uracil–Au2− (UAu2−), thymine–Au2− (TAu2−), cytosine–Au2− (CAu2−), adenine–Au2− (AAu2−), guanine–Au2− (GAu2−) are determined to be 2.71 ± 0.08 eV, 2.74 ± 0.08 eV, 2.67 ± 0.08 eV, 2.65 ± 0.08 eV and 2.73 ± 0.08 eV, respectively, based on the measured photoelectron spectra. Through computational geometry optimizations we have identified the lowest-energy structures of these nucleobase–Au2− cluster anions. The structures are further confirmed by comparison of theoretically calculated vertical and adiabatic electron detachment energies with experimental measurements. The results reveal that the Au2− anion remains as an intact unit and interacts with the nucleobases through N–H⋯Au or C–H⋯Au nonconventional hydrogen bonds. The nucleobase–Au2− cluster anions have relatively weak N–H⋯Au hydrogen bonds and strong C–H⋯Au hydrogen bonds compared to those of nucleobase–Au− anions.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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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