On the conformational equilibrium of glycolamide: A free jet millimetre-wave spectroscopy and computational study

Literature Information

Publication Date 2004-04-06
DOI 10.1039/B401081G
Impact Factor 3.676
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Abstract

The conformational equilibrium of glycolamide has been investigated by free jet rotational absorption spectroscopy in the frequency range 60–78.3 GHz and density functional calculations (B3LYP/aug-cc-pVTZ). The spectra show two conformers having Cs symmetry, with the hydroxyl syn or anti with respect to the carbonyl group. Also the rotational spectra of two vibrational satellites of the lower energy syn conformer have been assigned (ωNH2, δC–C–O). From relative intensity and dipole moment measurements the energy difference between the vibrational ground states of the two conformers (Eanti − Esyn) has been estimated to be about 4 kJ mol−1, this value compares with the calculated one, ΔEDFT ≈ 3 kJ mol−1. The nitrogen quadrupole coupling constants have been measured for both species: χaa = 2.3 (2) and 1.7 (2) MHz, χbb − χcc = 5.8 (1) and 5.6 (1) MHz for the syn and the anti conformer respectively.

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DOI: 10.1039/C5PY90064F

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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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