Journal ArticleDOI
The performance of the new 6-31G(##) basis set: molecular structures and vibrational frequencies of transition metal carbonyls.
Vladimir I. Bolshakov,Vladimir V. Rossikhin,Eugene O. Voronkov,Sergiy I. Okovytyy,Jerzy Leszczynski +4 more
TLDR
The predicted values of bond distances and vibrational frequencies for the title compounds are in good agreement with the experimental data.Abstract:
The performance of the newly proposed 6-31G(##) basis set for calculating the equilibrium structure and vibrational frequencies of transition metal carbonyl complexes has been studied at the HF and DFT levels of theory. The 6-31G(##) basis set has been constructed by augmentation of the 6-31G basis set by diffuse and polarization functions, which are generated from the corresponding 6-31G basis AOs response functions obtained in the frame of propagator approach. The predicted values of bond distances and vibrational frequencies for the title compounds are in good agreement with the experimental data. The relative energies and HOMO-LUMO gaps were also estimated for the series of MCO complexes.read more
Citations
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Journal ArticleDOI
Molecular interactions in 1-ethyl-3-methylimidazolium acetate ion pair: a density functional study.
TL;DR: The density functional method is used to obtain the molecular structure, electron density topography, and vibrational frequencies of the ion pair 1-ethyl-3-methylimidazolium acetate and the lowest energy conformers exhibit strong C-H...O interionic interactions compared with other conformers.
Journal ArticleDOI
Investigating the Effects of Basis Set on Metal–Metal and Metal–Ligand Bond Distances in Stable Transition Metal Carbonyls: Performance of Correlation Consistent Basis Sets with 35 Density Functionals
Beulah S. Narendrapurapu,Nancy A. Richardson,Andreas V. Copan,Marissa L. Estep,Zheyue Yang,Henry F. Schaefer +5 more
TL;DR: This study compares the equilibrium metal-ligand and metal-metal distances of six transition metal carbonyl compounds predicted by the Hood-Pitzer double-ζ polarization (DZP) basis set, against those predicted employing the standard correlation consistent cc-pVXZ (X = D,T,Q) basis sets, for 35 different DFT methods.
Journal ArticleDOI
Imidazole Substituent Effects on Oxidative Reactivity of Tripodal(imid)2(thioether)CuI Complexes
Lei Zhou,Kenneth M. Nicholas +1 more
TL;DR: In the search for new bis(imidazole)thioether (BIT) copper complexes that accurately mimic the electronic and reactivity features of the CuM site of copper hydroxylase enzymes, a set of tripodal BIT ligands has been synthesized that vary according to the imidazoles C-(Ph or H) and N-(H or Me) substituents, as well as the position of the tripodal attachment.
Journal ArticleDOI
Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls
Elliot Rossomme,Christianna N. Lininger,Christianna N. Lininger,Alexis T. Bell,Alexis T. Bell,Teresa Head-Gordon,Martin Head-Gordon,Martin Head-Gordon +7 more
TL;DR: The adiabatic energy decomposition analysis (EDA) of density functional theory (DFT) results are reported, shedding light on the physical content of binding energies and carbon monoxide (CO) frequency (υCO) shifts in select first-row transition metal monocarbonyls.
References
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Book
CRC Handbook of Chemistry and Physics
TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
Journal ArticleDOI
6-31G * basis set for atoms K through Zn
TL;DR: In this article, a medium basis set based upon contractions of Gaussian primitives was developed for the third-row elements K through Zn. The basis functions generalize the 6-31G and 631G* sets commonly used for atoms up to Ar.
Book
The organometallic chemistry of the transition metals
TL;DR: General Properties of Organometallic Complexes The Metal-Carbon and Metal-Hydrogen Bonds Ligand Substitution Reactions Complexes of Pi-Bound Ligands Oxidative Addition and Reductive Elimination Insertion and Elimination Nucleophilic and Electrophilic Additions and Abstraction Homogeneous Catalysis Characterization of OO Compounds Carbenes, Metathesis and Polymerization The Activation of Small Molecules Clusters and the Metal-Metal Bond Applications to Organic Synthesis Oxidation and High-Oxidation-State
Journal ArticleDOI
Spectroscopic and theoretical investigations of vibrational frequencies in binary unsaturated transition-metal carbonyl cations, neutrals, and anions.
TL;DR: The laser-ablation method produces mostly neutral atoms with a few percent cations and electrons for capture to make anions; in contrast, thermal evaporation gives only neutral species, so the very recent neon matrix investigations in the laboratory provide carbonyl cation and anions for comparison to neutrals on a level playing field.