scholarly journals Interplay of donor–acceptor interactions in stabilizing boron nitride compounds: insights from theory

2015 ◽  
Vol 17 (25) ◽  
pp. 16525-16535 ◽  
Author(s):  
Mohammad R. Momeni ◽  
Lisa Shulman ◽  
Eric Rivard ◽  
Alex Brown
Keyword(s):  
Boron Nitride ◽  
Natural Bond Orbital ◽  
Atoms In Molecules ◽  
Chemical Bonds ◽  
Energy Decomposition ◽  
Donor Acceptor

The chemical bonds in donor–acceptor stabilized linear and cyclic (BN)n (n = 1–3) adducts are examined using natural bond orbital (NBO), atoms-in-molecules (AIM), and energy decomposition (EDA-NOCV) analyses.

Bonding Situation in Dimeric Group 15 Complexes [(NHC)2(E2)] (E = N–Bi)

2014 ◽  
Vol 69 (7) ◽  
pp. 385-395 ◽  
Author(s):  
Nicole Holzmann ◽  
Gernot Frenking
Keyword(s):  
Density Functional ◽  
Decomposition Analysis ◽  
Borderline Case ◽  
Basis Sets ◽  
Energy Decomposition Analysis ◽  
Chemical Bonds ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Donor Acceptor ◽  
Dinitrogen Complex

Quantum chemical calculations using density functional theory at the BP86 level in conjunction with triple-zeta polarized basis sets have been carried out for the title compounds. The nature of the bonding between the diatomic fragment and the NHC ligands is investigated with an energy decomposition analysis. The chemical bonds in the [(NHCMe)2(E2)] complexes can be discussed in terms of donor-acceptor interactions which consist of two NHCMe→E2←NHCMe donor components and two weaker components of the NHCMe←E2→NHCMe π backdonation. The out-of-phase (+)=(-) contribution of the s donation is always stronger than the in-phase (+)=(+) contribution. The electronic reference state of N2 in the dinitrogen complex [(NHCMe)2(N2)] is the highly excited 11Γg state which explains the anti-periplanar arrangement of the ligands. The gauche arrangement of the ligands in the heavier homologues [(NHCMe)2(E2)] (E = P-Bi) may be discussed using either the excited 11Γg state or the X1Σg+ ground state of E2 as reference states for the donor-acceptor bonds. The EDA-NOCV calculations suggest that the latter bonding model is better suited for the complexes where E = As-Bi while the phosphorus complex is a borderline case.

scholarly journals π-Hole Tetrel Bonds—Lewis Acid Properties of Metallylenes

Crystals ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 112
Author(s):  
Sławomir J. Grabowski
Keyword(s):  
Quantum Theory ◽  
Crystal Structures ◽  
Lewis Acid ◽  
Natural Bond Orbital ◽  
Database Search ◽  
Lewis Base ◽  
Atoms In Molecules ◽  
Acid Properties ◽  
Structural Database ◽  
Tetrel Bonds

The MP2/aug-cc-pVTZ calculations were performed on the dihalometallylenes to indicate their Lewis acid and Lewis base sites. The results of the Cambridge Structural Database search show corresponding and related crystal structures where the tetrel center often possesses the configuration of a trigonal bipyramid or octahedron. The calculations were also carried out on dimers of dichlorogermylene and dibromogermylene and on complexes of these germylenes with one and two 1,4-dioxide molecules. The Ge⋯Cl, Ge⋯Br, and Ge⋯O interactions are analyzed. The Ge⋯O interactions in the above mentioned germylene complexes may be classified as the π-hole tetrel bonds. The MP2 calculations are supported by the results of the Quantum Theory of Atoms in Molecules (QTAIM) and the Natural Bond Orbital (NBO) approaches.

scholarly journals Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis

2020 ◽  
Author(s):  
Gregory Anderson ◽  
Raghu Nath Behera ◽  
Ravi V. Gomatam
Keyword(s):  
Hydrogen Bonding ◽  
Electronic Structure ◽  
Resting State ◽  
Natural Bond Orbital ◽  
Atoms In Molecules ◽  
Aim Analysis ◽  
Neutral Ph

<p></p><p><b>ABSTRACT</b>. <a></a><a></a><a>Earlier QM/MM studies of the resting state of vanadium chloroperoxidase (VCPO) focused on the diprotonated states of the vanadate cofactor. Herein, we report a new extensive QM/MM study that includes the tri- and quadprotonated states of VCPO at neutral pH. We identify certain di- and triprotonated states as being candidates for the resting state based on a comparison of relative energies. The quadprotonated states as well as some of the triprotonated states are ruled out as the resting state. An Atoms-in-Molecules (AIM) analysis of the complex hydrogen bonding around the vanadate cofactor helps to explain the relative energies of the protonation states considered herein, and it also indicates new hydrogen bonding which has not been recognized previously. A Natural Bond Orbital (NBO) study is presented to give a better understanding of the electronic structure of the vanadate co-factor.</a></p><br><p></p>

Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) Analyses of Iron-Substituted Borirene and Boryl Isomers

2019 ◽  
Vol 64 (4) ◽  
pp. 472-477 ◽  
Author(s):  
Mina Iranpour ◽  
Reza Fazaeli ◽  
Mirabdolah Seyed Sadjadi ◽  
Mohammad Yousefi
Keyword(s):  
Quantum Theory ◽  
Natural Bond Orbital ◽  
Atoms In Molecules

scholarly journals Energy, orbital and structural stacking landscape of a purine homodimer system

2020 ◽  
Vol 139 (10) ◽  
Author(s):  
Tomasz Sierański
Keyword(s):  
Potential Energy ◽  
Intermolecular Interactions ◽  
Potential Energy Surfaces ◽  
Natural Bond Orbital ◽  
Natural Bond Orbital Analysis ◽  
Energy Sources ◽  
Energy Decomposition ◽  
Energy Surfaces ◽  
Orbital Analysis ◽  
Insight Into

Abstract The multidimensional study, combining the extensive calculations of potential energy surfaces for the parallel-displaced configurations and methods such as energy decomposition and natural bond orbital analysis, has been carried out. The resulted data give an energy, orbital and structural landscapes of this biologically essential system. The balance of the two energy sources, electrostatic and dispersion, is clearly visible. The obtained results, taken as a whole, provide an insight into the hierarchy of intermolecular interactions in the purine system, together with their sources.

Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM

2021 ◽  
Vol 99 (1) ◽  
pp. 51-62
Author(s):  
Mohsen Doust Mohammadi ◽  
Hewa Y. Abdullah
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Boron Nitride Nanotubes ◽  
Basis Set ◽  
Total Density ◽  
Electron Configuration ◽  
Gas Molecule

In the present investigation, the feasibility of detecting the 1-chloro-1,2,2,2-tetrafluoroethane gas molecule on the outer surface of pristine single-walled boron nitride nanotube, as well as its aluminium- and gallium-doped structures, was carefully evaluated. For achieving this goal, a periodic boundary condition density functional theory level of study using both HSE06 and B3LYP-D3 functionals together with a 6-311G(d) basis set has been used. Subsequently, the CAM-B3LYP, ωB97XD, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single point energies. Natural bond orbital and quantum theory of atoms in molecules were implemented by using the HSE06/6-311G(d) method and the results were compatible with the electronic properties. In this regard, the total density of state, the Wiberg bond index, natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the energy calculations and population analyses show that by adsorbing of the gas molecule onto the surface of the considered nanostructures, the intermolecular interactions are of the type of strong chemical adsorption. Between the doped nanotubes, aluminium-doped nanotube has very high adsorption energy compared with gallium. Generally, it was revealed that the sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes and decrease the HOMO–LUMO band gap; therefore, the change of electronic properties can be used to design suitable nanosensors.

scholarly journals New bonding modes of carbon and heavier group 14 atoms Si–Pb

2014 ◽  
Vol 43 (14) ◽  
pp. 5106-5139 ◽  
Author(s):  
Gernot Frenking ◽  
Ralf Tonner ◽  
Susanne Klein ◽  
Nozomi Takagi ◽  
Takayazu Shimizu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Quantum Chemical ◽  
Donor Ligands ◽  
Chemical Bonds ◽  
Group 14 ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Donor Acceptor ◽  
Metal Fragment

Molecules which possess chemical bonds where a bare group-14 atom C–Pb is bonded to σ-donor ligands L or to a transition metal fragment [TM] through donor–acceptor interactions are discussed together with an analysis of the bonding situation with modern quantum chemical methods.

Hydrogen bonding, halogen bonding and lithium bonding: an atoms in molecules and natural bond orbital perspective towards conservation of total bond order, inter- and intra-molecular bonding

2014 ◽  
Vol 16 (42) ◽  
pp. 22935-22952 ◽  
Author(s):  
Abhishek Shahi ◽  
Elangannan Arunan
Keyword(s):  
Hydrogen Bonding ◽  
Bond Order ◽  
Natural Bond Orbital ◽  
Halogen Bonding ◽  
Atoms In Molecules ◽  
Lithium Bonding ◽  
Intermolecular Bonding ◽  
Molecular Bonding

In D–X⋯A bonding (X = H/Cl/Li), there is a conservation of bond order that includes both ionicity and covalency in both D–X and X⋯A bonds. This should be applicable to any atom X involved in intermolecular bonding.

CHEMICAL BONDS AND ELECTRONIC STRUCTURES OF THE METHONIUM CATIONS ${\rm CH}_{6}^{2+}$ AND ${\rm CH}_{7}^{3+}$

2008 ◽  
Vol 07 (01) ◽  
pp. 139-156 ◽  
Author(s):  
HAI BEI LI ◽  
SHAN XI TIAN
Keyword(s):  
Chemical Bonding ◽  
Electronic Structures ◽  
Natural Bond Orbital ◽  
Chemical Bonds ◽  
Global Minima ◽  
Resonance Theory ◽  
Resonance Structures ◽  
The Common ◽  
High Possibility ◽  
Hydrogen Scrambling

Six isomers with C2v, D3h, C5v, D2d, Oh, and C4v symmetries of [Formula: see text] and two isomers with C3v and C2v symmetries of [Formula: see text] are investigated at the high ab initio level combined with the natural bond orbital and the atoms-in-molecules theorems. The hyperconjugative interaction and the electron topological analyses indicate that the multiple three-center two-electron (3c-2e) hyperbond is the common chemical-bonding basis for [Formula: see text] and [Formula: see text] species. In contrast to the planar 3c-2e (triangle structure) and planar four-center four-electron (4c-4e) hyperbonds in [Formula: see text] isomeric species, the 3c-2e hyperbond in [Formula: see text] (C4v) is linear while the 4c-4e hyperbonds in [Formula: see text] (C5v, D2d, Oh) are unplanar. [Formula: see text] (C2v) and [Formula: see text] (C3v) as the global minima have many resonance structures predicted by the natural bond resonance theory, indicating the high possibility of the hydrogen scrambling which is similar to the scenario of [Formula: see text].

Sign in / Sign up

Export Citation Format

Share Document