Gas-phase structure, rotational barrier and vibrational properties of trimethylsilyl trifluoroacetate CF sub(3)C(O)OSi(CH sub(3)) sub(3): An experimental and computational study

• Published in: Journal of molecular structure Vol. 978; no. 1-3; pp. 114 - 123
• Main Authors: Lestard, Maria EDefonsi, Tuttolomondo, Maria E, Varetti, Eduardo L, Wann, Derek A, Robertson, Heather E, Rankin, David WH, Altabef, Aida Ben
• Format: Journal Article
• Language: English
• Published: 20.08.2010
• Subjects: Barriers; Bonding; Deviation; Gas phases; Mathematical analysis; Molecular structure; Rotational; Trifluoroacetates

The molecular structure of trimethylsilyl trifluoroacetate, CF sub(3)C(O)OSi(CH sub(3)) sub(3), has been determined in the gas phase from electron-diffraction data supplemented by ab initio (MP2) and DFT calculations using 6-31G(d), 6-311G(d,p), 6-311++G(d,p) and 6-311++G(3df,3pd) basis sets. Experi...