N lone-pair⋯π interaction: a rotational study of chlorotrifluoroethylene⋯ammonia

Literature Information

Publication Date 2014-11-28
DOI 10.1039/C4CP05167J
Impact Factor 3.676
Authors

Qian Gou, Lorenzo Spada, Yannick Geboes, Wouter A. Herrebout, Sonia Melandri, Walther Caminati


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Abstract

The rotational spectra of four isotopologues of the adduct C2F3Cl–NH3 show that NH3 is bound to the partner molecule through a (N)lone-pair⋯π interaction. Ammonia is located in proximity to the C2 atom (the one linked to two fluorine atoms), with the C2⋯N distance = 2.987(2) Å. The nuclear hyperfine structure due to the quadrupole coupling effects of 35Cl/37Cl and 14N nuclei has been fully resolved. The 14N quadrupole coupling constants allow estimating the effective orientation of NH3 in the complex.

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Physical Chemistry Chemical Physics

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