The Inductive Effect and Chemical Reactivity. V. Theoretical Dipole Moments of α,ι-Dichloroalkanes and α,ι-Dibromoalkanes1

1961 ◽  
Vol 83 (18) ◽  
pp. 3785-3788 ◽  
Author(s):  
Richard P. Smith ◽  
Jewell J. Rasmussen
Keyword(s):  
Inductive Effect ◽  
Chemical Reactivity ◽  
Dipole Moments

Electronic structure and properties of alkoxymethylenemalonic acid derivatives

1979 ◽  
Vol 44 (5) ◽  
pp. 1423-1433 ◽  
Author(s):  
Dušan Ilavský ◽  
Jiří Krechl ◽  
Petr Trška ◽  
Josef Kuthan
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Chemical Reactivity ◽  
Dipole Moments ◽  
Structure And Properties ◽  
Geometrical Isomers ◽  
H Nmr ◽  
Geometrical Isomerism ◽  
Pmr Spectra ◽  
Insight Into

Six compounds RO(H)C=C(X)CN with R = CH3 or C2H5 and X = CO2CH3, CO2C2H5 or CN are characterized by some spectral data (IR, UV, 1H NMR - solvent effect). The PMR spectra did not confirm the presence of two geometrical isomers. Employing the quantum chemical calculations of the substance with R = CH3 and X = CO2CH3 based on EHT, PPP, HMO and CNDO/2, the geometrical isomerism is discussed in relation to the experimental dipole moments. The HMO indices of chemical reactivity agree with our present synthetic insight into nucleophilic substitution of the derivatives under study.

scholarly journals Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory

2014 ◽  
Vol 2014 ◽  
pp. 1-12 ◽  
Author(s):  
Alejandro Morales-Bayuelo ◽  
Ricardo Vivas-Reyes
Keyword(s):  
Density Functional ◽  
Chemical Potential ◽  
Inductive Effect ◽  
Chemical Reactivity ◽  
Topological Analysis ◽  
Basis Set ◽  
Organic Chemical ◽  
Quantum Similarity ◽  
Local Exchange ◽  
Reactivity Descriptors

We present a topological analysis to the inductive effect through steric and electrostatic scales of quantitative convergence. Using the molecular similarity field based in the local guantum similarity (LQS) with the Topo-Geometrical Superposition Algorithm (TGSA) alignment method and the chemical reactivity in the density function theory (DFT) context, all calculations were carried out with Amsterdam Density Functional (ADF) code, using the gradient generalized approximation (GGA) and local exchange correlations PW91, in order to characterize the electronic effect by atomic size in the halogens group using a standard Slater-type-orbital basis set. In addition, in this study we introduced news molecular bonding relationships in the inductive effect and the nature of the polar character in the C–H bond taking into account the global and local reactivity descriptors such as chemical potential, hardness, electrophilicity, and Fukui functions, respectively. These descriptors are used to find new alternative considerations on the inductive effect, unlike to the binding energy and dipole moment performed in the traditional organic chemical.

scholarly journals The structure and reactivity of the halogenobenzens

1946 ◽  
Vol 185 (1000) ◽  
pp. 119-126
Keyword(s):  
Transition State ◽  
Charge Distribution ◽  
Aromatic Compounds ◽  
Inductive Effect ◽  
Dipole Moments ◽  
Aromatic Nucleus ◽  
Side Chain ◽  
Chain Reactions ◽  
State Resonance ◽  
Inductive Effects

The structure of the halogenobenzenes is described in terms of an inductive effect acting on the meta -positions and polarization between neighbouring atoms, in addition to the well-recognized mesomeric and inductive effects at the ortho - and para -positions. Data on the side-chain reactions of aromatic compounds are correlated with those on nitration (with recognition of the effect of transition-state resonance in the latter case) to provide estimates of the charge distribution in the aromatic nucleus. The dipole moments of the halogenobenzenes are calculated.

Ab Initio Study of Selected PAMAM Dendrimers: von Neumann Entropies Analysis

2010 ◽  
Vol 9 ◽  
pp. 1-15
Author(s):  
Rodolfo O. Esquivel ◽  
Nelson Flores-Gallegos ◽  
Edmundo Carrera ◽  
Catalina Soriano-Correa
Keyword(s):  
Ab Initio ◽  
Chemical Reactivity ◽  
Dipole Moments ◽  
Pamam Dendrimers ◽  
Radius Of Gyration ◽  
Von Neumann ◽  
Hartree Fock ◽  
Reactivity Indexes ◽  
Total Energies ◽  
Structure Calculations

Quantum information theory is employed to analyze the growing behavior of nanostructured molecules through marginal H-type von Neumann informational entropies. This is achieved by performing ab initio electronic structure calculations at the Hartree-Fock level of theory to characterize the initial steps towards growing Polyamidoamine (PAMAM) dendrimers, starting from conformational structures of polymeric precursors up to generations G0 (with 84 atoms), G1 (228 atoms), G2 (516 atoms), and G3 (1092 atoms). Several physical descriptors like radius of gyration, asphericity factor, moments of inertia and dipole moments, along with chemical reactivity indexes such as total energies, hardness and electrophilicity are employed to provide evidence for the validity of dense-core model of dendrimers.

scholarly journals Potential Exploration of Recent FDA-Approved Anticancer Drugs Against Models of SARS-CoV-2’s Main Protease and Spike Glycoprotein: A Computational Study

2020 ◽  
Vol 11 (3) ◽  
pp. 10059-10073
Keyword(s):  
Anticancer Drugs ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Dipole Moments ◽  
Amino Acid Residues ◽  
Spike Glycoprotein ◽  
Binding Ability ◽  
Reactivity Descriptors ◽  
Main Protease ◽  
Chemical Reactivity Descriptors

COVID-19 has become a worldwide risk to the healthcare system of practically every nation of the world, which originated from Wuhan, China. To date, no specific drugs are available to treat this disease. The exact source of the SARS-CoV-2 is yet unknown, although the early cases are associated with the Seafood market in Huanan, South China. This manuscript reports the in silico molecular modeling of recent FDA-approved anticancer drugs (Capmatinib, Pemigatinib, Selpercatinib, and Tucatinib) for their inhibitory action against COVID-19 targets. The selected anticancer drugs are docked on SARS-CoV-2 main protease (PDB ID: 6LU7) and SARS-CoV-2 spike glycoprotein (PDB ID: 6M0J) to ascertain the binding ability of these drugs. ADMET parameters of the drugs are assessed, and in addition, DFT calculations are done to investigate the pharmacokinetics, thermal parameters, dipole moments, and chemical reactivity descriptors. The docking energies (ΔG) and the interacting amino acid residues are discussed. Promising molecular docking conclusions have been accomplished, which demonstrated the potential of selected anticancer drugs for plausible drug development to fight COVID-19. Further optimizations with the drug may support the much-needed rapid response to mitigate the pandemic.

Electronic energies, dipole moment matrix elements, and static polarizabilities and hyperpolarizabilities for some diphenyl molecules

1993 ◽  
Vol 71 (10) ◽  
pp. 1663-1671 ◽  
Author(s):  
Shahul H. Nilar ◽  
Ajit J. Thakkar ◽  
Anne E. Kondo ◽  
William J. Meath
Keyword(s):  
Inductive Effect ◽  
Dipole Moments ◽  
Electronic States ◽  
Electronic Transitions ◽  
Moment Matrix ◽  
Conjugation Length ◽  
Transition Dipole ◽  
Future Studies ◽  
Transition Dipole Moments ◽  
Neglect Of Differential Overlap

The "giant dipole" molecules, NR1R2—C6H4—(C≡C)n—C6H4—NO2n = 0, 1, 2, are studied theoretically for three sets of substituents: R1 = R2 = H, R1 = H, R2 = CH3, and R1 = R2 = CH3. For each of these nine molecules, the energies, and permanent and transition dipole moments for the 20 lowest electronic states are calculated using the intermediate neglect of differential overlap (INDO) approximation at the configuration interaction with single excitations (CIS) level. Static polarizabilities and hyperpolarizabilities for the ground states are reported for these "push–pull" molecules. The changes in the physical properties of interest due to increase in conjugation length and the inductive effect of substituents on the donor group attached to the rings are discussed. The energies and permanent and transition dipole moments for the ten lowest electronic states are tabulated for use in future studies of the spectral and dynamical effects of permanent dipoie moments on laser-induced one- and multi-photon electronic transitions in realistic models for many-level giant dipole molecules.

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