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Structural and Vibrational Properties of the CF 3 XX CF 3 ( X = O, S, Se, Te) Molecules
Author(s) -
Coronel Angelina C.,
Fernández Lis E.,
Varetti Eduardo L.
Publication year - 2015
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201400463
Subject(s) - molecule , force constant , force field (fiction) , molecular vibration , bond length , quantum chemical , quantum , quantum chemistry , chemistry , computational chemistry , field (mathematics) , vibration , molecular geometry , atomic physics , physics , molecular physics , quantum mechanics , mathematics , pure mathematics , supramolecular chemistry
The structural and vibrational data for the CF 3 XX CF 3 ( X = O, S, Se, Te) molecules were compared using DFT quantum chemistry calculations. The experimental vibrational frequencies and their assignments to the different normal modes of vibration could be confirmed. The data was also used to define a scaled quantum mechanics force field and sets of derived internal force constants for each molecule. A linear relationship between the experimental X – X bond lengths and the corresponding force constants was found. Additionally, some calculations for the mixed molecule CF 3 SOCF 3 were made.