✦ LIBER ✦

The calculation of bond dissociation energies of transition metal complexes using isostructural reactions

✍ Scribed by S. Dapprich; U. Pidun; A.W. Ehlers; G. Frenking

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 413 KB
Volume: 242
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00759-w

No coin nor oath required. For personal study only.

✦ Synopsis

The metal-ligand bond dissociation energies (CO)nM-L are theoretically predicted at the HF, MP2 and CCSD(T) levels of theory using effective core potentials for the metals for M ---Cr, Mo, W, Ni, Pd, Pt and for L = CO, NO +, CN-, NC-, CS, SiO, N 2. The bond energies at the HF level are too low and the MP2 values are too high, while the CCSIXT) results are in good agreement with experimental data. The bond energies at MP2 show the same trend as the CCSIXT) values and may therefore be used for the prediction of relative bond dissociation energies. The absolute values for the bond energies calculated at MP2 are significantly improved when they are corrected using the energies of isostructural reactions M(CO) n + L ~ M(CO) n_ 1L + CO.

📜 SIMILAR VOLUMES

Substituent Effects on the Bond-Dissocia

Substituent Effects on the Bond-Dissociation Energies of Cationic Arene−Transition-Metal Complexes

✍ Katrin Schroeter; Ralf Wesendrup; Helmut Schwarz 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 508 KB

The bond-dissociation energies (BDEs) of more than twenty areneϪM + complexes (M = Cr, Fe, Co) have been studied by mass spectrometry, using the kinetic method. With minor exceptions, the same relative order of BDEs is found for the three metals and the series of substituted arenes: electrondonating

Calculation of bond dissociation energie

Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections

✍ Zhiru Li; Fu-Ming Tao; Yuh-Kang Pan 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 439 KB

## m Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D,, of 24 diatomic molecules and ions. The calculated values of D,, are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond le

Determination of metal-hydrogen bond dis

Determination of metal-hydrogen bond dissociation energies by the deprotonation of transition metal hydride ions: application to MnH+

✍ Amy E. Stevens; J.L. Beauchamp 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 415 KB

ICR trapped ion techniques are used to examine the kinetics of proton transfer from MnH+ (formed as a fragment ion from HMn(CO)s by electron impact) to bases of varymg strength. Deprotonation is rapid with bases whose proton afflnity exceeds 196 f 3 kcal mol-\* \_ This value for PA (Mn) yields the h

An energy band calculation of linear cha

An energy band calculation of linear chain transition metal complexes

✍ A.M Abarbanel 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 484 KB

Direct solution calorimetric measurement

Direct solution calorimetric measurements of enthalpies of proton and electron transfer reactions for transition metal complexes. Thermochemical study of metal-hydride and metal-metal bond energies

✍ Gabor Kiss; Steven P. Nolan; Carl D. Hoff 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 923 KB

Theoretical and molecular modelling stud

Theoretical and molecular modelling studies on organic transition metal complexes. III. Calculation of the conformational energies of transition-metal dichloro-bis(pyridine) complexes using an extended CNDO/2 method

✍ John O. Morley 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 384 KB