In-silico Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds
Issue:
Volume 11, Issue 1, December 2023
Pages:
1-18
Received:
9 July 2023
Accepted:
7 August 2023
Published:
8 September 2023
Abstract: Pyrazolone compounds are a class of heterocyclic compounds which have their utility in pharmaceutical / medicinal fields and these compounds were of the interest for studies since past because of this quality. So many references related to the studies of different aspects of such compounds are available in literature which is related to explore their structural, medicinal, pharmaceutical and other related properties. Simulation of spectra and related studies using different softwares, methods are matter of interest of various workers. The present communication contains the studies of simulation of Infra-red (IR) spectra of some selected pyrazolone compounds based on the different quantum- chemical semi-empirical methods which include different AM1, PM3, MNDO and ZINDO methods using HYPAERCHEM 8.0 professional version. Comparison of the results obtained with the experimental spectra of the compounds is also reported. The results obtained using these different methods are in good agreement with the experimental data. So far as the comparison among the employed methods is concern, AM1 method gives comparatively reasonable good results. Geometrical parameters are also obtained after optimizations of the compounds under study which are also reported in this paper. Author has also tried to study and report parameters related to FMO approach theoretically on the basis of HOMO and LUMO energy values that are obtained using these methods. Other related parameters obtained after FMO studies are also reported.
Abstract: Pyrazolone compounds are a class of heterocyclic compounds which have their utility in pharmaceutical / medicinal fields and these compounds were of the interest for studies since past because of this quality. So many references related to the studies of different aspects of such compounds are available in literature which is related to explore the...
Show More
Research Article
An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii
Boka Robert N’Guessan,
Akpa Eugène Essoh,
Diakaridja Nikiéma,
Koua Oi Koua,
Zéphirin Mouloungui,
El Hadji Sawaliho Bamba
Issue:
Volume 11, Issue 1, December 2023
Pages:
19-25
Received:
21 September 2023
Accepted:
13 October 2023
Published:
30 October 2023
Abstract: This research focuses on the photochemical activities of Ricinodendron heudeulotii (AKPI) oil, a fatty acid. In general, the latter, a bioactive organic compound, is employed to fight the atherosclerosis, the hypertension, the obesity, or the cancer. Ricinodendron heudeulotii oil contains mainly α-eleostearic acid C18:3c,t,t. This is characterized by its absorbance in ultraviolet or fluorescent light. It can isomerize into β-eleostearic acid C18:3t,t,t and catalpic acid C18:3t,t,c upon exposure to sunlight. The second compound is non-existent in those of certain plants containing the other two. In AKPI oil, it is in the minority. This work aims to explain the basis of its low proportion. The resources of theoretical chemistry were employed. The HF and DFT computations were carried out with the Gaussian09 software. DFT was combined with the B3LYP functional and the 6-311G, 6-311G (d, p), 6-311++G (d, p) basis sets to generate the geometries and calculate the isomer energies. The transition states were determined at the DFT level linked to the same functional and 6–311++G(d, p) base sets. They were carried out according to QST2 protocols. In addition, the low proportion of catalpic acid C18:3t,t,c was explained. It was founded on the recurring instability of α-eleostearic acid C18:3c,t,t compared to β-eleostearic acid C18:3t,t,t. Furthermore, the kinetic process of the first compound’s conversion to the second was established.
Abstract: This research focuses on the photochemical activities of Ricinodendron heudeulotii (AKPI) oil, a fatty acid. In general, the latter, a bioactive organic compound, is employed to fight the atherosclerosis, the hypertension, the obesity, or the cancer. Ricinodendron heudeulotii oil contains mainly α-eleostearic acid C18:3c,t,t. This is characterized ...
Show More
Research Article
Molecule-Adapted Gaussian Basis Sets Generated in Multi-Parallel Hartree-Fock Scheme
Tong-Hyok Cha*,
Kwang-Jin Ri,
Gum-Chol Kim,
Yong-Su Pak
Issue:
Volume 11, Issue 1, December 2023
Pages:
26-33
Received:
28 October 2023
Accepted:
16 November 2023
Published:
29 November 2023
Abstract: For a molecule, all atoms are equally shared in several parallel-computers. Firstly, standard atomic Gaussian parameters (centers and exponents) for each atom are atom-independently and -simultaneously re-optimized by minimizing of molecular energy, while its surrounding atoms are kept in standard ones. For all atoms, by replacing re-optimized Gaussian parameters instead of standard ones, the molecular properties are improved, and such procedure is repeated N-times until a minimum energy is gained. Within the multi-parallel Hartree-Fock (MPHF) scheme, the McLean’s 6-311G set for atoms (H, C, N, O) are re-optimized in various molecular environments, and used to calculate some HF-properties such as molecular energy and its components, and dipole moments. In the MPHF scheme, the eigen energy-related properties (E, εHOMO, εLUMO) are soon converged at N=1~2, but the wave function-related properties (<K>, <V>, μ) are slowly converged to N=5~6. Their limit values are closer to those obtained from the highest quality sets (6-311++G(3df,3pd), aug-cc-pVQZ). By introducing the multi-parallel calculus algorithm in which several computers are simultaneously operated, the time-consuming in the MPHF/6-311G scheme might become smaller than one in the HF scheme based on the 6-311++G(3df,3pd) set. The generation technique of molecule-adapted Gaussian basis sets with the multi-parallel calculus algorithm can be also imitated in the high level schemes such as CASSCF, MP2, DFT and HF over ab initio molecular dynamics.
Abstract: For a molecule, all atoms are equally shared in several parallel-computers. Firstly, standard atomic Gaussian parameters (centers and exponents) for each atom are atom-independently and -simultaneously re-optimized by minimizing of molecular energy, while its surrounding atoms are kept in standard ones. For all atoms, by replacing re-optimized Gaus...
Show More
