✦ LIBER ✦

Relativistic effects on geometry and electronic structure of small Pdn species (n=1, 2, 4)

✍ Scribed by Chuanyun Xiao; Sven Krüger; Thomas Belling; Markus Mayer; Notker Rösch

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 208 KB
Volume: 74
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)74:4<405::aid-qua4>3.0.co;2-t

No coin nor oath required. For personal study only.

✦ Synopsis

Relativistic effects on the properties of small neutral Pd species n s n . y 1, 2, 4 and Pd have been examined for the first time at the all-electron level by 2 performing scalar-relativistic and nonrelativistic density functional calculations using a gradient-corrected density functional. Relativistic effects are found to be important: They lead to a contraction of bond lengths, increase of vibrational frequencies, and a significant enhancement of binding energies. While relativistic effects are quite uniform for several states of Pd , they vary for the states examined for Pd , leading to a change of ground 4 2 state due to relativity. The calculated relativistic properties of Pd and Pd y are in good 2 2

agreement with available experimental data from mass spectrometry and photoelectron spectroscopy. For Pd three-dimensional structures are found to be preferred to planar 4 ones and many nearly isoenergetic isomers exist.

📜 SIMILAR VOLUMES

DFT study of nitroxide radicals: explici

DFT study of nitroxide radicals: explicit modeling of solvent effects on the structural and electronic characteristics of 4-amino-2,2,6,6-tetramethyl-piperidine-N-oxyl

✍ Larissa N. Ikryannikova; Leila Yu. Ustynyuk; Alexander N. Tikhonov 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 461 KB

An explicit DFT modeling of water surroundings on the electron paramagnetic resonance properties of 4-amino-2,2,6,6-tetramethyl-piperidine-N-oxyl (TA) has been performed. A stepwise hydration of TA is accompanied with certain changes in geometrical parameters (bond lengths and angles) and redistribu

Substituent Effects on Structural, Elect

Substituent Effects on Structural, Electronic, and Redox Properties of Bis(N-alkyl-2-oxy-1-naphthaldiminato)copper(II) Complexes Revisited – Inequivalence in Solid- and Solution-State Structures by Electronic Spectroscopy and X-ray Diffraction Explained by DFT

✍ Manuel Villagrán; Francesco Caruso; Miriam Rossi; José H. Zagal; Juan Costamagna 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 491 KB

Structures and Properties of Tris(donor)

Structures and Properties of Tris(donor)-Tris(acceptor)-Substituted Benzenes, 8!!. On the Balance of Steric, Electronic and Hydrogen Bond Effects in 1,3,5-Tris(amino)-2,4,6-Tris(acceptor)-Substituted Benzenes

✍ Jens Wolff, J. ;Gredel, Frank ;Hillenbrand, Daniela ;Irngartinger, Hermann 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 832 KB

## Abstract The conformational properties of triamino‐substituted 1,3,5‐trinitrobenzenes were studied by X‐ray crystallography, dynamic NMR spectroscopy, and semiempirical calculations. As amino substituents all possible combinations of a dialkyl‐, a monoalkylamino, and an amino group were used. Al

N-3-Oxoalkylamides and -thioamides in th

N-3-Oxoalkylamides and -thioamides in the Synthesis of Heterocyclic Compounds. Part 6. The Effect of Structural Factors on the Regiodirection of Cyclization of Pyridinium Derivatives of N-(3-Oxoalkyl)chloroacetamides. Structure of 1-(4-Hydroxy-4,6,6-trimethyl-2-oxo-3-piperidyl)pyridinium Chloride.

✍ A. S. Fisyuk; N. V. Poendaev 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 81 KB 👁 1 views

ChemInform Abstract: Synthesis and X-Ray

ChemInform Abstract: Synthesis and X-Ray Structural Determination of New Aniline Derivatives of 2,4,6,8-Tetraazabicyclo(3.3.0)octanes; Anomeric Effect in N-C-N Moiety and Implications of Solvent Polarity on 1H NMR Patterns.

✍ A. KAKANEJADIFARD; S. M. F. FARNIA 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 30 KB 👁 2 views