Computation of global reactivity descriptors and first hyper polarisability as a function of torsional angle of donor–acceptor substituted biphenyl ring system

2017 ◽  
Vol 116 (4) ◽  
pp. 515-525 ◽  
Author(s):  
Debkumar Mandal ◽  
Rakesh Maity ◽  
Hasibul Beg ◽  
Guillermo Salgado-Morán ◽  
Ajay Misra
Keyword(s):  
Ring System ◽  
Torsional Angle ◽  
Reactivity Descriptors ◽  
Donor Acceptor ◽  
Global Reactivity Descriptors

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

Ground and excited state dipole moments of planar vs. twisted p-N,N-(dimethylamino)benzonitrile systems: maximum charge transfer for minimum overlap

1992 ◽  
Vol 70 (7) ◽  
pp. 1932-1938 ◽  
Author(s):  
Hemant K. Sinha ◽  
S. Muralidharan ◽  
Keith Yates
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Degrees Of Freedom ◽  
Theoretical Calculations ◽  
Dipole Moments ◽  
Torsional Angle ◽  
Dimethylamino Group ◽  
Maximum Charge ◽  
Donor Acceptor ◽  
Excited State Dipole Moments

Electric field induced change in the absorption spectrum (electrochromism) has been employed to obtain the ground and excited state dipole moments of planar and sterically hindered (twisted) p-N,N-(dimethylamino)benzonitriles in dioxane solution. These studies support the twisted intramolecular charge transfer (TICT) hypothesis and provide additional insight to the TICT concept. The charge transfer nature of the excited state has been found to directly depend on the torsional angle of the N,N-dimethylamino group with respect to the benzonitrile moiety. It is suggested that solvent coupling is essential to initiate twisting by affecting the intramolecular degrees of freedom and the existence of the highly dipolar excited state is a result of such twisting of the donor–acceptor bond. Theoretical calculations have been performed to explain the observed changes in dipole moment values.

scholarly journals A simple theoretical approach to converging of Myoglobin-Assay with different pH values

2021 ◽  
Vol 14 (1) ◽  
pp. 97-104
Author(s):  
Özgehan Cansu Gülcü ◽  
Elvan Üstün
Keyword(s):  
Metal Carbonyl ◽  
In Vivo Studies ◽  
Carbonyl Complexes ◽  
Reactivity Descriptors ◽  
Metal Carbonyl Complexes ◽  
Ph Values ◽  
Global Reactivity Descriptors ◽  
In Silico Methods

Abstract Many metal carbonyl complexes have been synthesized and analyzed as CO-releasing agents. As in many bioactivity assays, differences between in-vitro and in-vivo studies in Myoglobin Assay have been observed. Adjustment of in-vitro conditions to in-vivo conditions is one way to overcoming this problem. Changing the conditions of each in-vivo assay is not possible considering the available grant, material, and labor facilities. In-silico methods are suitable as they provide better in-vitro conditions before experimental procedures. A method which is easy to employ on a basic computer could be more suitable to observe the assay convergence. In this study, global reactivity descriptors were used as an approach to investigate pH differences in myoglobin assay. Global reactivity descriptors of the molecules were compared with myoglobin assay results at different pH values and molecular docking results performed with optimized molecules in different solvents. The following complexes were studied: [Mn(CO)3(bpy)(L)]PF6 (bpy: 2,2-bipyridyl, L: benzylbenzimidazole, 4-chlorobenzylbenzimidazole).

scholarly journals A Theoretical Study of Chemical Reactivity of Tartrazine Through DFT Reactivity Descriptors

2017 ◽  
Vol 58 (4) ◽  
Author(s):  
Luis Humberto Mendoza Huizar
Keyword(s):  
Free Radicals ◽  
Theoretical Study ◽  
Chemical Reactivity ◽  
Nucleophilic Attack ◽  
Initial Attack ◽  
Reactivity Descriptors ◽  
Pcm Model ◽  
Total Energies ◽  
Global And Local ◽  
Global Reactivity Descriptors

<p>In this work we have calculated global and local DFT reactivity descriptors for tartrazine at B3LYP/6-311++G (2d,2p) level. Global reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and total energies were calculated to evaluate the tartrazine reactivity in aqueous and gas conditions. Local reactivity was evaluated through the Fukui function. The influence of the solvent was taken into account with the PCM model. The results indicate that the solvation process modifies the reactivity descriptors values. From our results, it was found that an electrophilic attack allows a direct cleavage of the N=N bond. If a nucleophilic attack is considered as initial attack, it is necessary a second attack by free radicals or electrophiles to cleave the N=N bond. In the case of an initial attack by free radicals, tartrazine requires a subsequent nucleophilic attack to cleave the N=N bond.</p>

scholarly journals Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors

2020 ◽  
Vol 76 (3) ◽  
pp. 212-224
Author(s):  
Magdalena Małecka ◽  
Lilianna Chęcińska ◽  
Joachim Kusz ◽  
Marta Biernacka ◽  
Bogumiła Kupcewicz
Keyword(s):  
Crystal Lattice ◽  
Surface Analysis ◽  
Chemical Potential ◽  
Lattice Energy ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Chemical Hardness ◽  
Reactivity Descriptors ◽  
Chalcone Derivatives ◽  
Global Reactivity Descriptors

The present study examines a series of flavanone and chalcone derivatives substituted with electron-withdrawing groups (Cl or Br) and electron-donating groups (OH, CH3 and OCH3), namely, 7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, C16H14O3, 2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, C16H14O3, 2-(4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one, C17H16O3, 2-(4-chlorophenyl)-3,4-dihydro-2H-1-benzopyran-4-one, C15H11ClO2, 8-bromo-6-methyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, C16H13BrO2, (2E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one, C16H14O3, and (2E)-1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, C15H12O3. It compares the two groups of derivatives with regard to their intermolecular interactions in the crystal lattice and lattice energy calculations, together with energy framework visualization and global reactivity descriptors (chemical hardness, chemical potential and electrophilicity index). It also discusses the relationships between different noncovalent interactions derived from Hirshfeld surface analysis, crystal lattice energy and global reactivity descriptors of the compounds.

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