Molecular geometry, vibrational, NBO, HOMO–LUMO, first order hyper polarizability and electrostatic potential studies on anilinium hydrogen oxalate hemihydrate – an organic crystalline salt

The reactivity of the base induced cyclodimerization of 1-(6-arylpyridazin-3-yl)-3-oxidopyridinium chlorides in a pericyclic process have been investigated kinetically at λ 380 nm. The reaction was found to be second order with respect to the liberated betaine and zero order with respect to the base. On the other hand dedimerization (monomer formation) was found to be first order. It was shown that dimerization is favoured at low temperature, whereas dedimerization process is favoured at relatively high temperature (ca 70 °C). Solvent effects on the reaction rate have been found to follow the order ethanol > chloroform ≈ 1,2-dichloroethane. Complete dissociation was accomplished only in 1,2-dichloroethane at ca 70 °C. The thermodynamic activation parameters have been calculated by a standard method. Thus, ∆G# has been found to be independent on substituents and solvents. The high negative values of ∆S# supports the cyclic transition state which is in favour with the concerted mechanism. MO calculations using SCF-PPP approximation method indicated low HOMO-LUMO energy gap of the investigated betaines.

Download Full-text

Vibrational spectroscopic studies, normal co-ordinate analysis, first order hyperpolarizability, HOMO–LUMO of midodrine by using density functional methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.033 ◽

2015 ◽

Vol 134 ◽

pp. 127-142 ◽

Cited By ~ 17

Author(s):

R. Shahidha ◽

Abdulaziz A. Al-Saadi ◽

S. Muthu

Keyword(s):

Density Functional ◽

Spectroscopic Studies ◽

First Order ◽

Density Functional Methods ◽

Functional Methods ◽

Homo Lumo

Download Full-text

Dataset of theoretical Molecular Electrostatic Potential (MEP), Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) band gap and experimental cole-cole plot of 4-(ortho-, meta- and para-fluorophenyl)thiosemicarbazide isomers

Data in Brief ◽

10.1016/j.dib.2020.106299 ◽

2020 ◽

Vol 32 ◽

pp. 106299

Author(s):

Sharmili Silvarajoo ◽

Uwaisulqarni M. Osman ◽

Khadijah H. Kamarudin ◽

Mohd Hasmizam Razali ◽

Hanis Mohd Yusoff ◽

...

Keyword(s):

Band Gap ◽

Molecular Orbital ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Cole Plot ◽

Highest Occupied Molecular Orbital ◽

Lowest Unoccupied Molecular Orbital ◽

Homo Lumo

Download Full-text

Molecular structure, vibrational spectra, AIM, HOMO–LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree–Fock and density functional theory

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.10.008 ◽

2015 ◽

Vol 136 ◽

pp. 1227-1242 ◽

Cited By ~ 36

Author(s):

Noureddine Issaoui ◽

Houcine Ghalla ◽

S. Muthu ◽

H.T. Flakus ◽

Brahim Oujia

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

First Order ◽

Hartree Fock ◽

Homo Lumo

Download Full-text

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

Asian Journal of Chemistry ◽

10.14233/ajchem.2020.22444 ◽

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.

Download Full-text