Scale factors for CO vibrational frequencies in organometallic complexes
作者： L Yu , G.N Srinivas , M Schwartz
DOI: 10.1016/S0166-1280(03)00024-1
关键词:
摘要: Abstract Corrective scale factors for computed harmonic CO vibrational frequencies 31 organometallic complexes have been determined at the HF and B3LYP levels. The relativistic effective core potentials, SBKJC-21G (B1) Lanl2DZ (B2), their associated basis sets were used on metals 6-31G(d) set was ligands. optimized are 0.8516 HF/B1, 0.8487 HF/B2, 0.9550 B3LYP/B1, 0.9521 B3LYP/B2. Whereas generic factor available in literature [J. Phys. Chem. 100 (1996) 16502] B3LYP/6-31G(d) worked well metal carbonyl frequencies, Hartree–Fock substantially lower than earlier proposed general values. Furthermore, scaled exhibit a greater reliability do frequencies. Both of these features can be attributed to ability former method account high degree electron correlation triply bonded CO its variation with bonding environment.
elsevier.com
sci-hub.se 参考文章(61)
Paul S. Braterman, Metal carbonyl spectra ,(1975)
James P. Collman, Louis S. Hegedus, Principles and applications of organotransition metal chemistry ,(1980)
Norman B. Colthup, Lawrence H. Daly, Stephen E. Wiberley, Introduction to Infrared and Raman Spectroscopy ,(1964)
P. Jeffrey Hay, Willard R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals Journal of Chemical Physics. ,vol. 82, pp. 299- 310 ,(1985) , 10.1063/1.448975
Walter J. Stevens, Harold Basch, Morris Krauss, Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms The Journal of Chemical Physics. ,vol. 81, pp. 6026- 6033 ,(1984) , 10.1063/1.447604
Peter E. Peterson, Mahdi Abu-Omar, Thomas W. Johnson, Ricky Parham, Dennis Goldin, Charles Henry, Andrew Cook, Kevin M. Dunn, AB INITIO PREDICTIONS OF VIBRATIONAL FREQUENCIES FOR CATIONIC SPECIES The Journal of Physical Chemistry. ,vol. 99, pp. 5927- 5933 ,(1995) , 10.1021/J100016A030
Attila G. Császár, Wesley D. Allen, The effect of 1s correlation on De, re, and ωe of first‐row diatomics Journal of Chemical Physics. ,vol. 104, pp. 2746- 2748 ,(1996) , 10.1063/1.471008
L. Vaska, J. Peone, A simple synthetic route to d8 complexes of rhodium and iridium. An electronegativity scale for anionic ligands Journal of The Chemical Society D: Chemical Communications. pp. 418- 419 ,(1971) , 10.1039/C29710000418
Vincenzo Barone, Carlo Adamo, Francesco Lelj, Conformational behavior of gaseous glycine by a density functional approach Journal of Chemical Physics. ,vol. 102, pp. 364- 370 ,(1995) , 10.1063/1.469411
J.W. Finley, P.J. Stephens, Density functional theory calculations of molecular structures and harmonic vibrational frequencies using hybrid density functionals Journal of Molecular Structure: THEOCHEM. ,vol. 357, pp. 225- 235 ,(1995) , 10.1016/0166-1280(95)04333-8