The mechanistic understanding and control over transformations of multi-unsaturated hydrocarbons on transition metal surfaces remains one of the major challenges of hydrogenation catalysis. To reveal the microscopic origins of hydrogenation chemoselectivity, we performed a comprehensive theoretical investigation on the reactivity of two α,β-unsaturated carbonyls-isophorone and acrolein-on seven...

N-Cyclohexyl-2,4,4-trimethyl-2,3,4,5-tetrahydro-1H-benzo[b][1,5]diazepine-2-carboxamide (5) was synthesized using an efficient, highly recyclable and eco-friendly catalyst heteropolyacid/triethoxysilyl)propyl]isonicotinamide (HPA/TPI-Fe3O4 nanoparticles) in one-pot. The compound 5 was characterized by FT-IR,1H NMR, 13C NMR, mass spectra, and elemental analysis. The theoretical calculations on 5...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

Based on the relationship between average local ionization energy Ī(r) and electron affinity Ā(r) with electronic Fukui functions, i.e., f−(r) f+(r), respectively, in this paper, we establish a connection nuclear functions beyond frontier molecular orbitals. As consequence of connection, obtain expressions interpreted as variation nucleophilicity or electrophilicity (weighted by orbital functio...

The technetium-99m complex of the L,L-ethylenedicysteine diethylester (EC), of the brain imaging agent, was reported as a good choice for replacement of the renal nuclear medicines like OIH radiopharmaceutical. This present research work studies the structural, electronic and spectral properties of the EC compound and its complex with technetium-99m radionuclide from theoretical insight. All co...

Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimethyl acetylenedicarboxylate. Also, optimized geometry and nuclear magnetic resonance ( NMR ) of the title compound are evaluated using HF and B3LYP methods and 6-311+G(d) basis s...

Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor. To access these aims, the molecular structure of the said compound was optimized usin...

We report an electrochemical gating approach with ∼100% efficiency to tune the conductance of single-molecule 4,4'-bipyridine junctions using scanning-tunnelling-microscopy break junction technique. Density functional theory calculation suggests that electrochemical gating aligns molecular frontier orbitals relative to the electrode Fermi-level, switching the molecule from an off resonance stat...

Proteins in the gas phase present an extreme (and unrealistic) challenge for self-consistent-field iteration schemes because their ionized groups are very strong electron donors or acceptors, depending on their formal charge. This means that gas-phase proteins have a very small band gap but that their frontier orbitals are localized compared to "normal" conjugated semiconductors. The frontier o...

The purpose of the present paper is to describe a method, in quantitative sense, of discussing the isolobal analogy of fragments (or molecules) proposed by Hoffmann. The »Frontier Hybrid Orbitals (FHO)« are used to represent the directional, fronti er orbitals of the central atom, which have the same meaning as the »lobes« involved in the concept of isolobal analogy. The calculatio n of Frontie...