Journal
JOURNAL OF MOLECULAR SPECTROSCOPY
Volume 371, Issue -, Pages -Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jms.2020.111323
Keywords
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Funding
- Italian MIUR [2010ERFKXL_001]
- University of Bologna (RFO)
- National Natural Science Foundation of China [21703021]
- Fundamental and Frontier Research Fund of Chongqing [cstc2018jcyjAX0050]
- Spanish MINECO [CTQ2017-89150-R, CTQ2015-68148-C2-2P]
- Basque Government [IT1162-19, PIBA 2018-11]
- UPV/EHU [PPG17/10, GIU18/207]
- CSIC [PIC2018, LINKA20249]
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The rotational spectrum of the 1:1 complex pyridine-chlorotrifluoromethane shows that the two moieties are held together through a C-Cl center dot center dot center dot N halogen bond (R-Cl center dot center dot center dot N = 2.909(5) angstrom). The quadrupolar effects of the Cl-35 (or Cl-37) and N-14 nuclei combined with the high density of the rotational transitions give rise to a very congested spectrum. The multidimensional large amplitude internal dynamics is reflected in a two times larger rotational constant A, on an unexpected positive values of the inertial defect of the ground state, and on a negative value of the D-J centrifugal distortion constant. This comes from a combination of a free internal rotation and of a very low energy in plane oscillation of CF3Cl with respect to pyridine. However, a coupled Hamiltonian including Coriolis interactions with an hypothetical (unobserved) v = 1 state solves the initial result of an unphysical negative value for the centrifugal distortion constant. (C) 2020 Elsevier Inc. All rights reserved.
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