A5000661342- Advanced Chemical Physics Studies
- Synthesis and characterization of novel inorganic/organometallic compounds
- Crystallography and molecular interactions
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Molecular Spectroscopy and Structure
- Inorganic Fluorides and Related Compounds
- Nonlinear Optical Materials Research
- Molecular spectroscopy and chirality
- Inorganic and Organometallic Chemistry
- Glass properties and applications
- Solid-state spectroscopy and crystallography
- Analytical Chemistry and Chromatography
- Organoboron and organosilicon chemistry
- Metal complexes synthesis and properties
- Ionic liquids properties and applications
- Mass Spectrometry Techniques and Applications
- Zeolite Catalysis and Synthesis
- Organometallic Compounds Synthesis and Characterization
- Silicone and Siloxane Chemistry
- Radiopharmaceutical Chemistry and Applications
- Catalysis and Oxidation Reactions
- Crystal structures of chemical compounds
- Chemical Synthesis and Characterization
- Luminescence Properties of Advanced Materials
Institute of Chemistry of Silicates named after I.V. Grebenshchikov
1991-2023
St Petersburg University
2008-2019
University of Helsinki
2009
Universidad de Jaén
2002-2007
University of Georgia
1992-2004
Qujing Normal University
2000
The geometries, energies, and vibrational frequencies of the reactants, transition states, intermediates, products reaction ethyl radical with oxygen molecule have been examined using density functional theory (DFT). Rather different theoretical predictions are obtained from BLYP, B3LYP, BHLYP methods. Comparisons experimental deductions high-level coupled cluster results suggest that B3LYP method is superior for C2H5+O2 problem. Using a triple-zeta plus double-polarization f function...
Despite the fact that Ni(CO)4 was discovered more than a century ago, no neutral Ni2(CO)y compound has ever been synthesized in macroscopic amounts. In this study we consider number of such compounds, including Ni−Ni single-bonded (μ-CO)Ni2(CO)6, NiNi double-bonded (μ-CO)2Ni2(CO)4, and Ni⋮Ni triple-bonded (μ-CO)3Ni2(CO)2. The predicted central bond distances are 2.73 (Ni−Ni), 2.56 (NiNi), 2.20 Å (Ni⋮Ni). latter is to be bound by 34 kcal/mol with respect + NiCO. Prospects for synthesis...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXT[7]Circulene: a remarkably floppy polycyclic aromatic C28H14 isomerMingzuo Shen, Igor S. Ignatyev, Yaoming Xie, and Henry F. Schaefer IIICite this: J. Phys. Chem. 1993, 97, 13, 3212–3216Publication Date (Print):April 1, 1993Publication History Published online1 May 2002Published inissue 1 April 1993https://pubs.acs.org/doi/10.1021/j100115a024https://doi.org/10.1021/j100115a024research-articleACS PublicationsRequest reuse permissionsArticle...
Stationary states for hydrolysis reactions in M(OCH3)4 + nH2O (M = Si, Ti; n 1–3) systems are optimized at the B3LYP and MP2 levels with Wachters basis set titanium cc-pVDZ other atoms. Geometries of these M Ti characterized by trigonal bipyramidal (water molecules front-side position) octahedral coordination (for back-side position). Barrier heights condensation substantially lower than those silicon keeping experimental results. The lowering barrier on addition water position (reduction...
Equilibrium structures of H(4-n)Ti(OH)n (n = 2-4) molecules and the Ti(OH)4 dimer trimers were optimized at B3LYP level theory. Theoretical vibrational frequencies TiO stretching modes obtained with several basis sets compared existing experimental these vibrations, 6-31+G(d) set was chosen for cluster calculations. Only one energy minimum found [Ti(OH)4](2) dimer, but two isomers without symmetry elements stabilized by internal hydrogen bonds isomers, belonging to C(s) C(i) point groups,...
Potential energy surfaces for SiH4-nHaln + 2NH3 (I) and SiHnHal4-n 2H2O (II) systems (n = 2, 4; Hal F, Cl) were explored using the B3LYP MP2 methods with 6-311+G(d,p) DZP+diff basis sets in search of stable tightly bound complexes hexacoordinate silicon. Despite discrepancies values complexation energies, all employed predict a similar order stability isomers. In contrast to monohalosilanes, where tight are metastable, energies low-entropy I below those reactants. However, only SiH2Cl2,...
Geometries of the hydrogen bound clusters (ROH)n (n = 1−4, R H, CH3, and SiH3) are optimized at B3LYP/DZP+diff level theory. The reliability theoretical method employed for description electronic structure hydrogen-bonded network is assesed by a comparison predicted geometry parameters BSSE corrected association energies with existing experimental higher estimates water dimer methanol oligomers. Cyclic structures S4 symmetry, similar in hydrogen-bond arrangement to that tetramer, were found...
Activation barrier heights for the dehydration reaction of geminal carbinols and silanediols R′R″X(OH)2 (X = C, Si) were estimated at B3LYP MP2 levels theory employing Dunning's correlation-consistent triple-zeta basis sets. It was shown that height carbon derivatives steadily decreases upon substitution by R groups, usually termed as electron-donating, such alkyl amino groups. Substitution electron-withdrawing groups leads, however, only to small changes in compared methanediol. A similar...