scholarly journals DFT Based Comparative Studies of Some Glucofuranose and Glucopyranoside Esters and Ethers

2021 ◽  
Vol 8 (2) ◽  
pp. 881-891
Author(s):  
Sreebash Chandra Bhattacharjee ◽  
Md. H. O. Roshid ◽  
Md. Atiquel Islam Chowdhury ◽  
Mohammed Belal Hossain
Keyword(s):  
Chemical Reactivity ◽  
Biological Properties ◽  
Pyranose Form ◽  
Drug Discovery And Development ◽  
Lipinski’S Rule ◽  
Energy Gaps ◽  
Furanose Form ◽  
Synthetic Carbohydrate ◽  
Near Future ◽  
Homo Lumo

Carbohydrate-based molecular scaffolding received significant interest due to its impact on the drug discovery and development in synthetic carbohydrate chemistry during the last couple of decades. In this respect, four glucose compounds in the furanose and pyranose forms with ester and ether functionality were selected for their structural, thermodynamic and chemical reactivity studies. PASS predication indicated that the glucose in the six-membered pyranose form was more prone to biological properties compared to their five-membered furanose form. Also, in the pyranose form acetate ester (3) had more potentiality than the ethyl ether (4). The HOMO-LUMO energy gaps were almost similar for both monosubstituted furanose and pyranose glucose indicating their almost similar reactivities. It was also inferred that these 6-O-substituted compounds followed Lipinski’s rule with the acceptable range of ADMET levels, and hence, safe from lethal proarrhythmic risks. Hopefully, these results can be used in the near future for their probable pharmaceutical use without any remarkable toxicity.

First Principles Calculations of Double Metal Amidoboranes

2016 ◽  
Vol 852 ◽  
pp. 792-798
Author(s):  
Yang Wang ◽  
Qiang Wang
Keyword(s):  
Crystal Structures ◽  
First Principles ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Frontier Molecular Orbital ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Density Distributions ◽  
Energy Gaps ◽  
Homo Lumo

Double metal amidoborans are considered to the most promising candidates for metal amidoborans. In this paper, the crystal structures, electronic properties, chemical bonds, hydrogen removal energies, and HOMO-LUMO of NaAB, NaLiAB, and NaMgAB have been studied. The GGA corrected density functional theory have been employed in the first principles calculations. Due to the alkali and alkali earth metals coexisting, the crystal structures of these compounds change significantly and the B–H, N–H and B-N bond lengths shorten. Moreover, the band structures and density of states of NaAB, NaLiAB, and NaMgAB were calculated. The charge density distributions and bond populations are used to understand the nature of bonding. The hydrogen removal energy states removing H(B) and H(N) from NaLiAB more easily than NaAB and NaMgAB. In addition, the frontier molecular orbital reveals that the intermolecular and intramolecular dehydrogenation of NaLiAB and NaMgAB may concur. The calculated HOMO-LUMO energy gaps suggest that the chemical reactivity is: NaLiAB> NaAB> NaMgAB.

REACTION OF ALDOSES AND KETOSES WITH LEAD TETRAACETATE

1956 ◽  
Vol 34 (4) ◽  
pp. 541-553 ◽  
Author(s):  
A. S. Perlin ◽  
Carol Brice
Keyword(s):  
Lower Order ◽  
Higher Order ◽  
Lead Tetraacetate ◽  
Pyranose Form ◽  
Reaction Proceeds ◽  
Furanose Form ◽  
Rare Sugars

Lead tetraacetate is highly selective for oxidation of α-hydroxy-hemiacetal groups and hence most readily attacks cyclic forms of the sugars. The reaction proceeds stepwise; the hemiacetal α-glycol being cleaved and the monoester of a correspondingly shorter-chained sugar formed. After cyclization the new sugar in turn is oxidized at the hemiacetal α-glycol group to yield a diester of a still-lower-order member of the series. In this manner D-glucose first yields mono-O-formyl-D-arabinose and then di-O-formyl-D-erythrose. Similarly, D-fructose is degraded to a glycolate ester of D-erythrose and finally to a formate–glycolate diester of D-glyceraldehyde. Some relatively rare sugars thus may conveniently be prepared directly from abundant higher-order members of the series. The reactions appear to involve preferential attack of the furanose form of a sugar rather than of the normally-predominant pyranose form, or possibly migration of ester groups towards the reducing end of the sugars.

A detailed investigation into the geometric and electronic structures of CoBQn (n = 2–10, Q = 0, −1) clusters

2017 ◽  
Vol 41 (19) ◽  
pp. 11208-11214 ◽  
Author(s):  
Peifang Li ◽  
Guoliang Sun ◽  
Jianping Bai ◽  
Weihua Wang ◽  
Gang Bao ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Size Dependence ◽  
Lumo Energy ◽  
Boron Clusters ◽  
Energy Gaps ◽  
Homo Lumo ◽  
Co Doped

The size dependence of HOMO–LUMO energy gaps of Co doped boron clusters.

SOLVENT EFFECTS ON THE ELECTRONIC STRUCTURE AND NON-LINEAR OPTICAL PROPERTIES OF PYRENE AND SOME OF ITS DERIVATIVES BASED ON DENSITY FUNCTIONAL THEORY

2021 ◽  
Vol 4 (4) ◽  
pp. 236-251
Author(s):  
A. S. Gidado ◽  
L. S. Taura ◽  
A. Musa
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Gap ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Lumo Energy ◽  
Functional Theory ◽  
Organic Optoelectronic ◽  
Homo Lumo

Pyrene (C16H10) is an organic semiconductor which has wide applications in the field of organic electronics suitable for the development of organic light emitting diodes (OLED) and organic photovoltaic cells (OPV). In this work, Density Functional Theory (DFT) using Becke’s three and Lee Yang Parr (B3LYP) functional with basis set 6-311++G(d, p) implemented in Gaussian 03 package was  used to compute total energy, bond parameters, HOMO-LUMO energy gap, electron affinity, ionization potential, chemical reactivity descriptors, dipole moment, isotropic polarizability (α), anisotropy of polarizability ( Δ∝) total first order hyper-polarizability () and second order hyperpolarizability (). The molecules used are pyrene, 1-chloropyrene and 4-chloropyrene  in gas phase and in five different solvents: benzene, chloroform, acetone, DMSO and water. The results obtained show that solvents and chlorination actually influenced the properties of the molecules. The isolated pyrene in acetone has the largest value of HOMO-LUMO energy gap of and is a bit closer to a previously reported experimental value of  and hence is the most stable. Thus, the pyrene molecule has more kinetic stability and can be described as low reactive molecule. The calculated dipole moments are in the order of 4-chloropyrene (1.7645 D) < 1-chloropyrene (1.9663 D) in gas phase. The anisotropy of polarizability ( for pyrene and its derivatives were found to increase with increasing polarity of the solvents.  In a nutshell, the molecules will be promising for organic optoelectronic devices based on their computed properties as reported by this work.

Meso-alkynyl corroles and their cobalt(III), manganese(III) and gallium(III) complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 737-749
Author(s):  
Michael Haas ◽  
Sabrina Gonglach ◽  
Wolfgang Schöfberger
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Lumo Energy ◽  
Functional Theory ◽  
Energy Gaps ◽  
Peak Broadening ◽  
Homo And Lumo ◽  
Homo Lumo

We report routes towards synthesis of novel [Formula: see text]-conjugated freebase cobalt, copper, gallium and manganese meso-alkynylcorroles. UV-vis spectra show that extensive peak broadening, red shifts, and changes in the oscillator strength of absorptions increase with the extension of [Formula: see text]-conjugation. Using density functional theory (DFT), we have carried out a first theoretical study of the electronic structure of these metallocorroles. Decreased energy gaps of about 0.3–0.4 eV between the HOMO and LUMO orbitals compared to the corresponding copper, gallium and manganese meso-5,10,15 triphenylcorrole are observed. In all cases, the HOMO energies are nearly unperturbed as the [Formula: see text]-conjugation is expanded. The contraction of the HOMO–LUMO energy gaps is attributed to the lowered LUMO energies.

scholarly journals Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory

2019 ◽  
Vol 32 (2) ◽  
pp. 401-407
Author(s):  
M. Dinesh Kumar ◽  
P. Rajesh ◽  
R. Priya Dharsini ◽  
M. Ezhil Inban
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Molecular Geometry ◽  
Basis Set ◽  
Functional Theory ◽  
B3lyp Method ◽  
Reactivity Descriptor ◽  
Homo Lumo ◽  
Optimized Geometries

The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ), polarizability (α) and hyperpolarizability (β) by using density functional theory.

scholarly journals π-Conjugated Heteroles Containing Group 13 Elements

2021 ◽  
Author(s):  
Sossina Gezahegn
Keyword(s):  
Energy Gap ◽  
Theoretical Calculations ◽  
Building Blocks ◽  
Lewis Base ◽  
Group 13 ◽  
Conjugated Systems ◽  
Energy Gaps ◽  
Potential Formation ◽  
Lewis Adduct ◽  
Homo Lumo

This research targeted the synthesis of group 13 neutral heteroles via transmetallation of the tin atom in stannole moieties. The synthesis of Heteroles of 15a (1-chloro-2,3,4,5-tetraphenylborole), 15b (1-chloro-2,3,4,5-tetraphenylaluminole) and 15c (1-chloro-2,3,4,5-tetraphenylgallole) were attempted. The potential formation of Lewis base adducts were explored through the addition of a coordinating solvent of THF, Et3N, and Et2O and characterized with NMR (1H, 13C and 11B where applicable). It was attempted to synthesize Polymer 17a from the di-brominated borole monomer 16a via a Pd-catalyzed polycondensation reaction. THF was subsequently added to the polymer in an attempt to produce the polymer adduct 17a·THF. This was performed to produce a stable enough material for GPC analysis. The polymer was also characterized with NMR. Theoretical calculations were undertaken at the B3LYP/6-31G* level of DFT to help identify the effect of HOMO-LUMO energy gap of the above heteroles and their adducts. DFT calculations reveal that monomers and oligomer energy gaps can be tuned by substituents attached to the heterole, the type of Lewis adduct formed and the degree of catenation. These monomers and oligomers could potentially be novel building blocks for the synthesis of small energy gap π-conjugated systems.

scholarly journals Triazole-Modified Peptidomimetics: An Opportunity for Drug Discovery and Development

2021 ◽  
Vol 9 ◽  
Author(s):  
Agnieszka Staśkiewicz ◽  
Patrycja Ledwoń ◽  
Paolo Rovero ◽  
Anna Maria Papini ◽  
Rafal Latajka
Keyword(s):  
Biological Activity ◽  
Drug Discovery ◽  
Drug Design ◽  
Enzymatic Degradation ◽  
Biological Properties ◽  
Synthetic Methods ◽  
Drug Discovery And Development ◽  
Triazole Derivatives ◽  
Natural Peptides

Peptidomimetics play a fundamental role in drug design due to their preferential properties regarding natural peptides. In particular, compounds possessing nitrogen-containing heterocycles have been intensively studied in recent years. The triazolyl moiety incorporation decreases the molecule susceptibility to enzymatic degradation, reduction, hydrolysis, and oxidation. In fact, peptides containing triazole rings are a typical example of peptidomimetics. They have all the advantages over classic peptides. Both efficient synthetic methods and biological activity make these systems an interesting and promising object of research. Peptide triazole derivatives display a diversity of biological properties and can be obtained via numerous synthetic strategies. In this review, we have highlighted the importance of the triazole-modified peptidomimetics in the field of drug design. We present an overview on new achievements in triazolyl-containing peptidomimetics synthesis and their biological activity as inhibitors of enzymes or against cancer, viruses, bacteria, or fungi. The relevance of above-mentioned compounds was confirmed by their comparison with unmodified peptides.

scholarly journals MOLECULAR PROPERTIES, BIOACTIVITY SCORES, AND TOXICITY PREDICTIONS OF THE PHYTOCONSTITUENTS PRESENT IN BAUHINIA ACUMINATA

2021 ◽  
Vol 9 (07) ◽  
pp. 408-414
Author(s):  
Neelima Kudumula ◽  
Noota Divya ◽  
Nagamalla Sravika ◽  
Saketha Priya ◽  
Pachava Anusha ◽  
...  
Keyword(s):  
Kinase Inhibitor ◽  
Octadecadienoic Acid ◽  
Indian Subcontinent ◽  
Biological Properties ◽  
Octadecatrienoic Acid ◽  
Lipinski’S Rule ◽  
Synthetic Drugs ◽  
The Family ◽  
Precautionary Action ◽  
Important Medicinal Plant

ABSTRACT: To develop the herbal drug with the least side effects, there are superior opportunities to discover the medicinal and other biological properties. Natural products serve as sources of beneficial chemical molecules. For this study, Bauhinia acuminata an important medicinal plant of the Indian subcontinent that belongs to the family Fabaceae was chosen. The plant is well known for its precautionary action in tuberculosis. It has been established to possess some pharmacological activities such as membranes Stabilizing activity1, antibacterial2, anti-nociceptive3, thrombolytic activity4, antioxidant5, anthelmintic6, anti-diarrheal7, Hepato-protective 8.  Phytoconstituents present in Bauhinia acuminata obey Lipinski's rule (MiLog P <5) except Kaempferol-3-glucoside indicated their drug-likeness property. Rhoeagenine, 9, 12, 15-octadecatrienoic acid, and 9, 12-octadecadienoic acid are the phytoconstituents showing all types of binding with all types of receptors binding except Kinase inhibitor activity. Rhoeagenine, Alpha humulene, 9, 12, 15-octadecatrienoic acid, 9, 12-octadecadienoic acid, Alpha muurolol, Beta-sitosterol, Kaempferol-3-glucoside are the phytoconstituents that are free from any type of toxicity. The accurate prediction scores can be used as monographs by researchers and scientists for the development of potential Semisynthetic and synthetic drugs for multifarious usage.

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