Abstract
The protonation of the [Pd(H)2(Cl)(NH3)]− and [Pd(H)2(NH3)2] taken as models of anionic and neutral square-planard 8 palladium complexes is investigated through SCF, MP2, MP4, CASSCF and CASPT2 calculations, using various basis sets on the metal and the ligands. It is shown that correlation effects, mainly those associated with the covalent character of the metal hydrogen and metal ligand bonds, are important. The importance of diffuse functions on the ligands, especially for the anionic system, is stressed.
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For a review see Kristjandottir S, Norton JR (1992) In: Dedieu A (ed) transition metal hydrides. VCH, New York, p 309.
See also Rottink MK, Angelici RJ (1993) Inorg Chem 115:7267 and references therein
Schilling JB, Beauchamp JL (1990) Chem Rev 90:629.
Miller AES, Kawamura AR, Miller TM (1990) J Am Chem Soc 112:457
Scheiner S (1985) Acc Chem Res 18:174.
De Frees DJ, Mc Lean AD (1986) J Comput Chem 7:32.
Mó O, de Paz JLG, Yáñez M (1986) J Phys Chem 90:5597.
Cylbulski SM, Scheiner S (1987) J Am Chem Soc 109:4199.
Cylbulski SM, Scheiner S (1989) J Am Chem Soc 111:23.
Del Bene JE, Shavitt I (1990) J Phys Chem 94:5514.
Luth K, Scheiner S (1992) Int J Quant Chem Quant Chem Symp 26:817.
Luth K, Scheiner S (1992) J Chem Phys 97:7507, 7519.
Isaacson AD, Wang L, Scheiner S (1992) J Phys Chem 97:1765.
Del Bene JE (1993) J Phys Chem 97:107.
Gronert S (1993) J Am Chem Soc 115:10258.
Bernasconi CF (1994) J Am Chem Soc 116:5405.
Eckert-Maksic M, Klessinger M, Maksic ZB (1995) Chem Phys Lett 232:472.
Kar T, Scheiner S (1995) J Am Chem Soc 117:1344
Sanchez Marcos E, Terryn B, Rivail JL (1985) J Phys Chem 89:4695.
Karlström G (1988) J Phys Chem 92:1318.
Ford GP, Wang B (1992) J Am Chem Soc 114:10563.
Tuñon I, Silla E, Tomasi J (1992) J Chem Phys 96:9043.
Tuñon I, Silla E, Pascual-Ahuir JL (1993) J Am Chem Soc 115:2226.
Tortonda E, Pascual-Ahuir JL, Silla E, Tuñon E (1993) J Phys Chem 97:11087.
Orozco M, Luque F (1995) J Am Chem Soc 117:1378
Wehman-Ooyevaar ICM, Grove DM, de Vaal P, Dedieu A, van Koten G (1992) Inorg Chem 31:5484
Milet A, Dedieu A (to be published)
(a) Canty AJ, Honeyman RT, Roberts AS, Traill PR, Colton R, Skelton BW, White AH (1994) J Organomet Chem 471:C8.
(b) Canty AJ, Fritsche SD, Jin H, Skelton BW, White AH, J Organomet Chem (in press)
(a) Gaussian 92, Revision E.2. Frisch MJ, Trucks GW, Head-Gordon M, Gill PMW, Wong MW, Foresman JB, Johnson BG, Schlegel HB, Robb MA, Reploge ES, Gomperts R, Andres JL, Raghavachari K, Binkley JS, Gonzales C, Martin RL, Fox DJ, Defrees DJ, Baker J, Stewart JJP, Pople JA (1992) Gaussian, Inc., Pittsburgh, PA. (b) The MP2, MP3 and MP4 calculations were carried out with a frozen core. (c) The zero point energy was not taken into account, our most interest being here the comparison of various basis sets and levels of calculation
Roos BO, Taylor PR, Siegbahn PEM (1980) Chem Phys 48:157.
(b) Siegbahn PEM, Almlöf J, Heiberg A, Roos BO (1981) J Chem Phys 74:2384.
(c) Roos BO (1980) Int J Quant Chem Symp 14:175
(a) Andersson K, Malmqvist PÅ, Roos BO, Sadlej A, Wolinski K (1990) J Phys Chem 94:5483.
(b) Andersson K, Malmqvist PÅ, Roos BO (1992) J Chem Phys 96:1218
MOLCAS Version 3. Andersson K, Blomberg MRA, Fülscher MP, Kellö V, Lindh R, Malmqvist PA, Noga J, Roos BO, Sadlej AJ, Siegbahn PEM, Urban M, Widmark PO (1994) University of Lund, Sweden
Hay PJ, Wadt WR (1985) J Chem Phys 82:270
Huzinaga S (1971) Technical Report, University of Alberta, Edmonton
Huzinaga S (1965) J Chem Phys 42:1293
Ehlers AW, Böhme M, Dapprich S, Gobbi A, Höllwarth A, Jonas V, Köhler KF, Stegmann R, Veldkamp A, Frenking G (1993) Chem Phys Lett 208:111
Blomberg MRA, Siegbahn PEM, Svensson M (1993) Inorg Chem 32:4218
Pettersson LGM, Siegbahn PEM (1985) J Chem Phys 83:3538
(a) Veillard A, Dedieu A (1984) Theor Chim Acta 65:215.
Siegbahn PE, Svensson M (1993) Chem Phys Lett 216:147
For reviews, see (a) Kolos W (1979) Theor Chim Acta 51:219.
(b) van Lenthe JH, van Duijneveldt-van de Rijdt JGCM, van Duijneveldt FB (1987) Adv Chem Phys 69:521.
(c) van Duijneveldt FB, van Duijneveldt-van de Rijdt JGCM, van Lenthe JH (1994) Chem Rev 94:1873
(a) Boys SF, Bernardi F (1970) Mol Phys 19:553.
(b) Ostlund NS, Merrifield DL (1976) Chem Phys Lett 39:612
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Milet, A., Dedieu, A. Theoretical study of the protonation of square-planar palladium(II) complexes. Assessment of basis set and correlation effects. Theoret. Chim. Acta 92, 361–367 (1995). https://doi.org/10.1007/BF01114850
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DOI: https://doi.org/10.1007/BF01114850