Determination of theg-Tensors and Their Orientations forcis,trans-(L-N2S2)MoVOX (X = Cl, SCH2Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations

2005 ◽  
Vol 44 (5) ◽  
pp. 1290-1301 ◽  
Author(s):  
Michele Mader Cosper ◽  
Frank Neese ◽  
Andrei V. Astashkin ◽  
Michael D. Carducci ◽  
Arnold M. Raitsimring ◽  
...  
Keyword(s):  
Single Crystal ◽  
Molecular Orbital ◽  
Epr Spectroscopy ◽  
Molecular Orbital Calculations

Q-Band single-crystal EPR study and molecular orbital calculations of [(C6H5)4As][ReVINCl4/ReVOCl4]

2000 ◽  
Vol 253 (2-3) ◽  
pp. 171-181 ◽  
Author(s):  
A. Voigt ◽  
U. Abram ◽  
R. Böttcher ◽  
U. Richter ◽  
J. Reinhold ◽  
...  
Keyword(s):  
Single Crystal ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations

Transition from isolated to interacting copper(ii) pairs in extended lattices evaluated by single crystal EPR spectroscopy

2015 ◽  
Vol 2 (9) ◽  
pp. 837-845 ◽  
Author(s):  
Nicolás I. Neuman ◽  
Emerson Burna ◽  
Ricardo Baggio ◽  
Mario C. G. Passeggi ◽  
Alberto C. Rizzi ◽  
...  
Keyword(s):  
Single Crystal ◽  
Exchange Interaction ◽  
Epr Spectroscopy ◽  
Pure Cu ◽  
Epr Experiments

Single crystal EPR experiments in copper-doped dimeric Zn(tda)(phen) allowed determination of Cu(ii) g- and A-matrices and ZFS parameters, which are used to evaluate the interdimeric exchange interaction in pure Cu(tda)(phen).

scholarly journals Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Crystals ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1070
Author(s):  
Mir Waqas Alam ◽  
Mohd Farhan ◽  
Basma Souayeh ◽  
Muhammad Aamir ◽  
Muhammad Shuaib Khan
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Aromatic Ring ◽  
Molecular Orbital ◽  
Density Functional ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Chemical Calculation ◽  
Hydrogen Atoms ◽  
Hydrogen Bond Interactions

The non-covalent interactions have an extensive impact on the physical, chemical and biological activity of materials. A new anilinium derivative, 4-bromoanilinium perchlorate (4BAP), has been synthesized, and its structure was determined by single-crystal X-ray diffraction analysis. The quantum chemical calculation tools are implemented to explore the electronic and structural properties of 4BAP. The lattice parameters of the crystal structure are a = 5.0752 (8), b = 7.0540 (11), c = 13.5360 (2) Å, α = 91.073 (5)°, β = 90.991 (5)° and γ = 105.052 (5)°, with 2 molecules per unit cell (Z = 2). In the crystal structure of 4BAP, N-H⋯O hydrogen bond interactions dominate. Along the b-axis, the molecules strongly interact through N1-H3⋯O4 hydrogen bonds, and the hydrogen bonding links the molecules into extended chains running along the b-axis. The more delocalized electrons around the aromatic ring may influence the nonlinear activity of the materials. NBO results suggested more electron delocalization around the aromatic ring, which suggests that the title molecule could be used for nonlinear optical applications. The feasible reactivity tendency was determined from the frontier molecular orbital (FMO) analysis. The H...H interactions account for 9.8% of the surface area, and the crystal structure can accommodate a higher fraction of hydrogen atoms. The calculated values of dipole moment, polarizability and first-order hyperpolarizability are 13.5028 D, 20.504 × 10−24 esu and 2.1218 × 10−30 esu, respectively.

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