frontier molecular orbital
![A DFT investigation of the Diels–Alder reaction of ethyl propiolate to the cage-annulated hexacyclo[7.5.2.01,6.06,13.08,12.010,14]hexadeca-2,4-diene-7,16-dione](data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==)
A DFT investigation of the Diels–Alder reaction of ethyl propiolate to the cage-annulated hexacyclo[7.5.2.01,6.06,13.08,12.010,14]hexadeca-2,4-diene-7,16-dione
... possible cycloadducts were obtained in this reaction (Fig. 1). These cycloadducts were formed by the attack of EP on the syn-π-face of HHDD. In order to scru- tinize the facial- and regio-selectivity of the related ...
10
“Study of the Molecular Structure and Chemical Reactivity of a Series of p-Nitrophenyl Benzene-fused bis tetrathiafulvalenes by DFT Calculations” by Amel Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, Didier Villemin, Algeria.
... The frontier molecular orbital determine the way in which the molecule interacts with other ...occupied molecular orbital), which can be thought the outermost orbital containing ...
12
Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight
... properties. Frontier molecular orbital analysis shows that both the molecules have very low HOMO–LUMO energy gap, and therefore are kineti- cally less ...The molecular electrostatic poten- ...
15
Theoretical Insights Elucidate Novel Active Phosphonate Esters—Cephalosporin Antibiotics’ Intermediate
... The frontier molecular orbital analysis shows that the main active part centralizes at the AT molecular fragment, especially at the amido connected with the thiazole ring and it is easy to ...
10
Contribution to Reactivity, Stability and Selectivity of Monodentated Free Phosphines
... the Frontier Molecular Orbital (FMO) theory, with the Single Orbital Molecular Orbital (SOMO) cation model, made it possible to study the stability of some isomers formed during ...
7
Molecular Docking, Pharmacokinetic, and DFT Calculation of Naproxen and its Degradants
... and molecular orbital properties ...calculated. Frontier molecular orbital calculation was performed by using same level of ...of frontier HOMOs and LUMOs considering Parr and ...
6
Design of Novel Planar Tetracoordinate Carbon Molecules Containing Lithium
... its frontier orbitals, especially in terms of its HOMO-LUMO energy ...a molecular orbital in the plane of the molecule mainly concentrated on the central ptC while LUMO is a molecular ...
6
Spectral Characterization and Vibrational Assignments of Ethyl 4-(3-(2,3-Dihydrobenzofuran-5-Carboxamido)Phenyl)-6-Methyl-2-Oxo-1,2,3,4-Tetrahydropyrimidine-5-Carboxylate by ab Initio Density Functional Method
... optimized molecular structure, FT-IR, FT- Raman freaquencies and NMR chemical shift values were analyze dusing experimental and theoretical ...bond orbital analysis. In addition UV-Visible analysis, ...
21
Crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of (E) 4 bromo N′ (2,3 dichlorobenzylidene)benzohydrazide
... occupied molecular orbital) acts as an electron donor and the LUMO (lowest occupied molecular orbital) as an electron ...The frontier molecular orbital LUMO is located ...
8
DFT calculations for corrosion inhibition of copper by tetrazole derivatives
... the frontier molecular orbital theory (FMO) of chemical reactivity, transition of electron is due to the interaction between HOMO and LUMO of reacting species ...occupied molecular ...
11
Opto electronic properties and molecular design of new materials based on 2 thienyl 4 furyl 6 arylpyridine
... The frontier molecular orbital (MO) contribution is very important in determining the charge-separated states of the studied molecules because the relative ordering of occupied and virtual ...
12
Synthesis and Characterization of Novel Corrosion Inhibitor Derived from Oleic Acid: 2-Amino 5-Oleyl-1,3,4-Thiadiazol (AOT)
... the frontier molecular orbital theory, the formation of a transition state is due to an interaction between the frontier orbitals (HOMO and LUMO) of reactants ...
12
Density functional theory calculations on corrosion inhibitory action of five azlactones on mild steel
... A theoretical study for five azlactones,i.e, 4-benzylidene-2-phenyl oxazol-5-one (AZ1), 4-(4-methoxy benzylidene)-2- phenyl oxazol-5-one (AZ2), 4-(4 hydroxy -3methoxy benzylidene)- 2-phenyl oxazol-5-one (AZ3), ...
11
Inhibition effect of 2 mercaptobenzothiazole on the corrosion of copper in 2M HNO3
... 2-Mercaptobenzothiazole (MBT) was examined as a corrosion inhibitor for copper corrosion in 2M nitric acid solution, using mass loss technique and quantum chemical studies, based on density functional theory(DFT) at ...
12
Vibrational Assignments, Homo-Lumo, NLO, NBO, MEP, Mulliken’s Charge and Thermodynamical Parameter Analyses of M-Xylene-Alpha, Alpha – DIOL L. Bhuvaneswari *,a , U. Sankar b, S.MeenakshiSundarc
... the orbital overlap between bonding (C-C), (C-H) and (C-O) and bonding orbital which results intramolecular charge transfer (ICT) causing stabilization of the ...bonding orbital that weakens the ...
16
Theoritical Approach On The Structural Aspects Of 2,2'-[5-(1,2,4-Triazolidin-1-Ylmethyl)Benzene-1,3-Diyl]Bis(2-Methylpropaneniti Le) (Anastrozole) And Its Molecular Docking Studies With Promyelocytic Leukemia Protein
... on molecular mechanics. The universal force field (UFF) molecular mechanics method have been used to calculate the steric energy of 2,2'-[5-(1,2,4-triazolidin-1- ...
8
Theoretical Studies on Electrophilic Aromatic Substitution Reaction for 8-Hydroxyquinoline
... their molecular orbitals, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are involved in the properties of activity of molecules ...
8
Application of Hartree Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR
... In Figure 3 are shown the MEPs of aspirin with Hatree-Fock method in different basis sets (HF/3-21G*, HF/ 3-21G**, HF/6-31G, HF/6-31G*, HF/6-31G** and HF/6-311G). In this figure we can observe that in the HF/6-31G** ...
24
The Vibrational Spectra of Trichlorocyclohexylsilane and Formation of Self Assembled Monolayer
... Formation of SAM, provides one of the easiest ways to obtain ordered monolayers through strong chemisorption between the substrate and the molecule[1].Silanes are used as coupling agents to adhere fibres such as glass ...
5
DFT study including NBO, NLO response and reactivity descriptor of bis and tris (1,3-dithiole) tetrathiafulvalene
... displays molecular size, shape as well as positive, negative and neutral electrostatic potential (MEP) of bis and tris (1,3-dithiole) TTF 1-4 is calculated by B3LYP/6-31G (d,p) and shown in Figure ...
10