CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Structural and Vibrational Properties of the CF3XXCF3 (X = O, S, Se, Te) Molecules
Autor/es:
ANGELINA DEL C. CORONEL; LIS E.FERNÁNDEZ; EDUARDO L. VARETTI
Revista:
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
Editorial:
WILEY-V C H VERLAG GMBH
Referencias:
Lugar: Weinheim; Año: 2015 vol. 641 p. 586 - 586
ISSN:
0044-2313
Resumen:
Abstract. The structural and vibrational data for the CF3XXCF3 (X =O, S, Se, Te) molecules were compared using DFT quantum chemistrycalculations. The experimental vibrational frequencies and their assignmentsto the different normal modes of vibration could be confirmed.The data was also used to define a scaled quantum mechanicsforce field and sets of derived internal force constants for each molecule.A linear relationship between the experimental X?X bondlengths and the corresponding force constants was found. Additionally,some calculations for the mixed molecule CF3SOCF3 were made.