Structure, stability and spectral signatures of monoprotic carborane acid–waterclusters (CBWn, where n = 1–6)

文献情報

出版日 2011-11-03

DOI 10.1039/C1CP22532D

インパクトファクター 3.676

著者

Muthuramalingam Prakash, Venkatesan Subramanian

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要旨

The gas phase structure, stability, spectra, and proton transfer properties of monoprotic carborane acid–water clusters [CB11FmH11−m(OH2)1]–(H2O)n (where m = 0, 5, and 10; n = 1–6) have been calculated using density functional theory (DFT) with the Becke's three-parameter hybrid exchange functional and Lee–Yang–Parr correlation functional (B3LYP) using 6-31+G* basis set. Results reveal that Eigen cation defects are found in CBWn (where n = 2–6) clusters and these clusters are significantly more stable than the non-Eigen geometry. In addition to the conventional hydrogen bond (H-bond) the role of dihydrogen bond (DHB) and halogen bond (XB) in the stabilization of these clusters can be observed from the molecular graphs derived from the atoms in molecules (AIM) analysis. Spectral information shows the features of Eigen cation and proton oscillation involved in the proton transfer process. The dissociation of proton from the perfluoro derivatives with two water molecules is more favorable when compared to the other derivatives.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

Structure, stability and spectral signatures of monoprotic carborane acid–waterclusters (CBWn, where n = 1–6)

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