Pogonin A.E.

MOLECULAR STRUCTURE AND VIBRATION SPECTRA OF PIVALIC ACID

The metal carboxylates such as metal pivalates (salts of the pivalic acid (CH3)3CCOOH) attract a great interest as most promising precursors for chemical vapor deposition (CVD) technology. The possibility to use these substances in the CVD technology is specified by their good thermal stability and high volatility. For modeling of chemical reac-tions with metal pivalates in the gas-phase and the data on molecular structure will be very useful, in particularly information about effect of central metal ion to geometry of pivalic lig-ands. In the frame of this task the structures of metal pivalate molecules and pivalic acid (H(piv)) in a gas phase should be finding. The aim of present work is theoretical investigation of the geometry and IR-spectrum of H(piv) using density functional theory (DFT) methods. All calculations were performed using the Gaussian 03 program.

2016, Т. 59, № 7, Стр. 17-22
Syndicate content