TY - JOUR
T1 - Cooperativity effects in cyclic trifluoromethanol trimer
T2 - An ab initio study
AU - Doering, William E.
AU - Parra, Rubén D.
AU - Zeng, X. C.
N1 - Funding Information:
This work was supportedb y the NSF-REU program at the Chemistry Department of the University of Nebraska-Lincoln, Lincoln, NE 68588 and by the Office of Naval Research( X. C. Z.).
PY - 1998/4/20
Y1 - 1998/4/20
N2 - For the first time, ab initio molecular orbital calculations are used to provide information on the dimer and cyclic trimer of trifluoromethanol. In order to better understand the system, the monomer is also investigated. Molecular geometries, binding energies, and harmonic vibrational frequencies of monomer, dimer and trimer are investigated at the Hartree-Fock Self-Consistent level using the 6-31+G(d,p), 6-31++G(2d,2p), and the 6-311++G(2d,2p) basis sets. Because the primary goal of this study is to examine cooperativity effects, particular attention is given to parameters such as O-O distances, electronic charge densities at the bond critical points, shifts in the stretching frequencies of the donor O-H bond, and the length of the donor O-H bond. The cooperativity factor found using the HF/6-311++G(2d,2p) method ranged from 1.49 to 1.90 for the three hydrogen bonds in the cyclic trimer.
AB - For the first time, ab initio molecular orbital calculations are used to provide information on the dimer and cyclic trimer of trifluoromethanol. In order to better understand the system, the monomer is also investigated. Molecular geometries, binding energies, and harmonic vibrational frequencies of monomer, dimer and trimer are investigated at the Hartree-Fock Self-Consistent level using the 6-31+G(d,p), 6-31++G(2d,2p), and the 6-311++G(2d,2p) basis sets. Because the primary goal of this study is to examine cooperativity effects, particular attention is given to parameters such as O-O distances, electronic charge densities at the bond critical points, shifts in the stretching frequencies of the donor O-H bond, and the length of the donor O-H bond. The cooperativity factor found using the HF/6-311++G(2d,2p) method ranged from 1.49 to 1.90 for the three hydrogen bonds in the cyclic trimer.
KW - Ab initio
KW - Cooperativity
KW - Hydrogen bonding
KW - Perfluoromethanol
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U2 - 10.1016/S0166-1280(97)00429-6
DO - 10.1016/S0166-1280(97)00429-6
M3 - Article
AN - SCOPUS:0012319358
VL - 431
SP - 119
EP - 126
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
IS - 1-2
ER -