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Crystal Structure and Spectroscopic Investigations of POF 3
Author(s) -
Feller Michael,
Lux Karin,
Kornath Andreas
Publication year - 2014
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.201300460
Subject(s) - raman spectroscopy , crystallography , intermolecular force , crystal structure , zigzag , valence (chemistry) , crystallization , fluoride , diffraction , materials science , chemistry , crystal (programming language) , molecule , optics , inorganic chemistry , physics , geometry , mathematics , organic chemistry , computer science , programming language
Phosphoryl fluoride was characterized by Raman spectroscopy and X‐ray diffraction analysis. The X‐ray structure was obtained by in‐situ crystallization. Phosphoryl fluoride crystallizes in the trigonal space group P $\bar{3}$ m 1 with two formula units in the unit cell. In the crystal structure zigzag chains are observed which are formed by intermolecular P–O contacts. The Raman spectra of neat and matrix isolated POF 3 display an extra line, which indicates intermolecular interaction in the solid state. Therefore quantum chemically calculation of a POF 3 oligomer was performed. The theoretical calculation indicates that the extra Raman line is caused by side splitting of the P–O valence vibration.