A5058523056- Advanced Chemical Physics Studies
- Boron and Carbon Nanomaterials Research
- Synthesis and Properties of Aromatic Compounds
- Synthesis and characterization of novel inorganic/organometallic compounds
- Inorganic Chemistry and Materials
- Inorganic Fluorides and Related Compounds
- Boron Compounds in Chemistry
- Crystallography and molecular interactions
- Fullerene Chemistry and Applications
- X-ray Diffraction in Crystallography
- Organoboron and organosilicon chemistry
- Crystallization and Solubility Studies
- MXene and MAX Phase Materials
- Hydrogen Storage and Materials
- Molecular Junctions and Nanostructures
- Graphene research and applications
- Chemical Thermodynamics and Molecular Structure
- Quantum, superfluid, helium dynamics
- 2D Materials and Applications
- Luminescence Properties of Advanced Materials
- Molecular Spectroscopy and Structure
- Organometallic Complex Synthesis and Catalysis
- Atomic and Molecular Physics
- Graph theory and applications
- Crystal Structures and Properties
Utah State University
2015-2024
Voronezh State Technical University
2017-2024
A. N. Nesmeyanov Institute of Organoelement Compounds
2024
Los Alamos National Laboratory
2023
Brown University
2010-2022
Nankai University
2021
Southern Federal University
2014-2020
Institute of Physical and Organic Chemistry
2019-2020
Roshydromet
2016
Research and Production Association Typhoon
2016
A method of description the chemical bonding combining compactness and intuitive simplicity Lewis theory with flexibility generality canonical molecular orbital is presented, which called adaptive natural density partitioning. The objects in this are n-center 2-electron bonds, where n goes from one (lone-pair) to maximum number atoms system (completely delocalized bonding). algorithm a generalization analysis based on diagonalization blocks first-order matrix basis atomic orbitals. results...
Aromaticity is a concept invented to account for the unusual stability of an important class organic molecules: aromatic compounds. Here we report experimental and theoretical evidence aromaticity in all-metal systems. A series bimetallic clusters with chemical composition MAl 4 – (M = Li, Na, or Cu), was created studied photoelectron spectroscopy ab initio calculations. All species possess pyramidal structure containing M + cation interacting square Al 2– unit. Ab studies indicate that...
Boron is an interesting element with unusual polymorphism. While three-dimensional (3D) structural motifs are prevalent in bulk boron, atomic boron clusters found to have planar or quasi-planar structures, stabilized by localized two-center-two-electron (2c-2e) σ bonds on the periphery and delocalized multicenter-two-electron (nc-2e) both π frameworks. Electron delocalization a result of boron's electron deficiency leads fluxional behavior, which has been observed B13(+) B19(-). A unique...
Two types of aromaticity: Experimental and theoretical evidence shows that eight- nine-atom boron clusters are perfectly planar molecular wheels, with a hepta- or octacoordinated central atom, respectively (see picture, B green). The radii the miniature wheels found to be 1.8 2.0 Å. Analyses their chemical bonding reveal they possess double (σ π) aromaticity, which is responsible for wheel structures extreme coordination environments. Clusters atoms can adopt different atomic arrangements...
Two-dimensional (2D) materials with planar hypercoordinate motifs are extremely rare due to the difficulty in stabilizing configurations extended systems. Furthermore, such exotic often unstable. We predict a novel Cu2Si 2D monolayer featuring hexacoordinate copper and silicon. This is global minimum space which displays reduced dimensionality rule-breaking chemical bonding. system has been studied density functional theory, including molecular dynamics simulations electronic structure...
We have investigated the structural and electronic properties of B17− B18− clusters using photoelectron spectroscopy (PES) ab initio calculations. The adiabatic electron detachment energies are measured to be 4.23 ± 0.02 3.53 0.05 eV, respectively. Calculated compared with experimental data, confirming presence one planar C2v (1A1) isomer for two nearly isoenergetic quasi-planar C3v (2A1) Cs (2A′) isomers B18−. stability planarity/quasi-planarity ascribed σ- π-aromaticity. Chemical bonding...
The structure and chemical bonding of B16− were studied using ab initio calculations photoelectron spectroscopy. Its global minimum is found to be a quasi-planar elongated (C2h). Addition an electron resulted in perfectly planar closed shell B162− (D2h), which shown possess 10 π electrons with π-bonding pattern similar that naphthalene can thus considered as "all-boron naphthalene", new member the growing family hydrocarbon analogues boron clusters.
Atomic clusters have intermediate properties between that of individual atoms and bulk solids, which provide fertile ground for the discovery new molecules novel chemical bonding. In addition, study small can help researchers design better nanosystems with specific physical properties. From recent experimental computational studies, we know boron possess planar structures stabilized by electron delocalization both in σ π frameworks. An interesting cluster is B(9)(-), has a D(8h) molecular...
Abstract The electron deficiency and strong bonding capacity of boron have led to a vast variety molecular structures in chemistry materials science. Here we report the observation highly symmetric cobalt-centered drum-like CoB 16 − , characterized by photoelectron spectroscopy ab initio calculations. spectra display relatively simple spectral pattern, suggesting high symmetry structure. Two nearly degenerate isomers with D 8d ( I ) C 4v II symmetries are found computationally compete for...
Clusters of boron atoms exhibit intriguing size-dependent structures and chemical bonding that are different from bulk may lead to new boron-based nanostructures. We report a combined photoelectron spectroscopic ab initio study the 22- 23-atom clusters. The joint experimental theoretical investigation shows B22– B23– possess quasi-planar planar structures, respectively. consists fourteen peripheral eight interior in slightly buckled triangular lattice. Chemical analyses closed-shell B222–...
Molecular wheels: Decacoordinated molecular wheels, Ta©B10− (see picture) and Nb©B10−, showing the highest coordination number for central atom in a planar environment at present, were produced laser-vaporization supersonic beam characterized by photoelectron spectroscopy ab initio calculations. The highly symmetric Nb©B10− anions are doubly aromatic with six delocalized π electrons ten σ electrons.
The chemical structure and bonding of Al4C Al4C- have been studied by photoelectron spectroscopy ab initio calculations. While is known to be a tetrahedral molecule, the data reported here suggest that has D4h symmetry (when averaged over zero-point vibrational motions) thus smallest species identified date contains tetracoordinated planar carbon atom. experimental vertical electron detachment energy (2.65 ± 0.06 eV) compares well 2.71 eV calculated at CCSD(T)/6-311+G(2df) level theory....
Photoelectron spectra of the MX2− (M=Li, Na; X=Cl, Br, I) superhalogen anions have been obtained for first time. The vertical detachment energies (VDEs) were measured to be 5.92±0.04 (LiCl2−), 5.86±0.06 (NaCl2−), 5.42±0.03 (LiBr2−), 5.36±0.06 (NaBr2−), 4.88±0.03 (LiI2−), and 4.84±0.06 eV (NaI2−), which are all well above 3.61 electron energy Cl−, highest among atomic anions. Experimental photoelectron assigned on basis ab initio outer valence Green function (OVGF) calculations. corresponding...
The application of the ab initio genetic algorithm with an embedded gradient has been carried out for elucidation global minimum structures a series anionic sodium chloride clusters, Na(x)Cl(x+1) (-) (x=1-4), produced in gas phase using electrospray ionization and studied by photoelectron spectroscopy. These are all superhalogen species extremely high electron binding energies. vertical detachment energies were measured to be 5.6, 6.46, 6.3, 7.0 eV, x=1-4, respectively. Our program detected...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTRevealing Intuitively Assessable Chemical Bonding Patterns in Organic Aromatic Molecules via Adaptive Natural Density PartitioningDmitry Yu. Zubarev and Alexander I. Boldyrev*View Author Information Department of Chemistry Biochemistry, Utah State University, 0300 Old Main Hill, Logan, 84322[email protected]Cite this: J. Org. Chem. 2008, 73, 23, 9251–9258Publication Date (Web):November 3, 2008Publication History Received13 July 2008Published...
The first neutral pentaatomic tetracoordinate planar carbon molecules, CAl3Si and CAl3Ge, as well their anions, CAl3Si- CAl3Ge-, were experimentally observed in the gas-phase characterized by ab initio calculations anion photoelectron spectroscopy. A four-center bond involving ligand−ligand interactions was found to be critical stabilizing structures of 17-valence-electron CAl3Ge 18-valence-electron CAl3Ge-. These species violate conventional expectation tetrahedral structure for atoms thus...
Abstract We present a comprehensive analysis of chemical bonding in pure boron clusters. It is now established joint experimental and theoretical studies that clusters are planar or quasi‐planar at least up to twenty atoms. Their planarity quasi‐planarity was usually discussed terms π‐delocalization π‐aromaticity. In the current article, we demonstrated one cannot ignore σ‐electrons presence two‐center two‐electron (2c2e) peripheral BB bonds together with globally delocalized must be taken...