Predicting OH stretching fundamental wavenumbers of alcohols for conformational assignment: different correction patterns for density functional and wave-function-based methods

Literature Information

Publication Date 2021-02-25
DOI 10.1039/D1CP00342A
Impact Factor 3.676
Authors

Robert Medel, Martin A. Suhm


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Abstract

A model is presented for the prediction of OH stretching fundamental wavenumbers of alcohol conformers in the gas phase by application of a small set of empirical anharmonicity corrections to calculations in the harmonic approximation. In contrast to the popular application of a uniform scaling factor, the local chemical structure of the alcohol is taken into account to greatly improve accuracy. Interestingly, different correction patterns emerge for results of hybrid density functional (B3LYP-D3 and PBE0-D3) and wave-function-based methods (SCS-LMP2, LCCSD(T*)-F12a and CCSD(T)-F12a 1D). This raises questions about electronic structure deficiencies in these methods and differences in anharmonicity between alcohols. After its initial construction on the basis of literature assignments the model is tested with Raman jet spectroscopy of propargyl alcohol, cyclohexanol, borneol, isopinocampheol and 2-methylbutan-2-ol. For propargyl alcohol a spectral splitting attributed to tunneling is resolved. PBE0-D3 is identified as a well performing and broadly affordable electronic structure method for this model. A mean absolute error of 1.3 cm−1 and a maximum absolute error of 3 cm−1 result for 46 conformers of 24 alcohols in a 60 cm−1 range, when a single parameter is adjusted separately for each alcohol substitution class (methanol, primary, secondary, tertiary).

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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