Zobrazeno 1 - 10
of 2 478
pro vyhledávání: '"S. Muthu"'
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100392- (2024)
The present research is a theoretical examination of 6-methoxyisoquinoline implementing Density Functional Theory quantum mechanical approach. Structural optimization was performed to achieve a stable molecular structure with the least amount of ener
Externí odkaz:
https://doaj.org/article/b3738956bff94e60a1b7209cc8db322c
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100394- (2024)
Optimum geometries and vibration spectra of 8-hydroxyquinolium 3-nitrobenzoate (8HQ3NB) were predicted by DFT computations at B3LYP using 6–311++G(d, p) basis functions. To decipher IR spectra mathematically and qualitatively, vibrational spectra w
Externí odkaz:
https://doaj.org/article/d858adca12f64970ab26dc9b88357d2f
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100539- (2024)
N-[2-(7-methoxynaphthalen-1-yl) ethyl] acetamide (AGL), a potentially antidepressant chemical molecule, was examined through quantum computational investigations and assessed using theoretical DFT analysis. The different functional groups are identif
Externí odkaz:
https://doaj.org/article/2c9c3865afae4cd0aaa525326b7678e6
Autor:
J.D. Marlin Leena, S. Stella Mary, P. Sangeetha, R. Girija, P. Manikandan, Saleem Javed, A. Manikandan, S. Muthu
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100532- (2024)
Several factors, including environment, behaviours, and heredity, influence the development of hypertension. The title compound dopamine D1 receptor agonist named (4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol (4S4D4T) is one of
Externí odkaz:
https://doaj.org/article/74dbd1dc521c4c228580bcab11c1f280
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100513- (2024)
The current theoretical work interprets the optimized structure of 1-[(4-Chlorophenyl) methyl]-1H-indole-3-carboxaldehyde [4CMI3C] by vibrational assignments that were theoretically assessed using the B3LYP 6–311 ++ G(d,P) level basis set. The stru
Externí odkaz:
https://doaj.org/article/297f81fa32334ec494d880a6f683757b
Autor:
S. Durgadevi, C. Venkataraju, Malik Nasibullah, Mohd Asif, Bhoopendra Tiwari, A. Manikandan, E. Geetha, S. Muthu
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100482- (2024)
The published molecule (S)-3-Benzyl-5-(phenylselanyl)-6-(p-tolyl)-3,4-dihydropyran-2-one (3B6PL) was selected for the identification of anticancer properties, and the computational calculations were employed using density function theory (DFT) with t
Externí odkaz:
https://doaj.org/article/2195989fc41a489bb56ff967c96d3fa3
Autor:
E. Devagi, L. Rajasekaran, K. Kalaimathi, P. Manikandan, A. Jeelani, Feride Akman, A. Manikandan, Saleem Javed, S. Muthu
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100449- (2024)
(E)–5-([4-(2–carboxyethylcarbamoyl) phenyl] diazenyl)-2-hydroxybenzoic acid (Balsalazide) was scrutinized theoretically using quantum computational calculation. FT-IR, UV–vis., and optimized structure data were collected utilizing the DFT appro
Externí odkaz:
https://doaj.org/article/8c50146ee09447858f08795a42757ebf
Autor:
S. Gayathri, M. Saravanakumar, R. Rajesh, S. Sakthivel, A. Manikandan, K. Venkata Prasad, S. Muthu, Saleem Javed
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100433- (2024)
The Cis-2,6-Dimethylpiperazin has undergone wave function analysis to determine the topological characteristics. The vibrational and ultraviolet-visible spectroscopy investigations were carried out. By advocating Density Functional Theory as a techni
Externí odkaz:
https://doaj.org/article/4522add568a64587b5e262afc3bb7481
Publikováno v:
Chemical Physics Impact, Vol 8, Iss , Pp 100427- (2024)
The present study used the Density Functional Theory /B3LYP approach utilizing the different basis sets to perform vibrational studies on 3-methyl-2-phenylmorpholine (3M2P). Thorough essential vibration assignments were carried out according to the p
Externí odkaz:
https://doaj.org/article/440e299d9cd04d1680d525baecaca7d6
Publikováno v:
Heliyon, Vol 10, Iss 7, Pp e28002- (2024)
The organic single crystals of Cyclohexylammonium picrate (CHAP) had been grown using the method of slow evaporation solution growth. A determination was made regarding the solubility of the substance. The crystal's lattice cell parameters and morpho
Externí odkaz:
https://doaj.org/article/98f048521ee44ed3b88ed95201db0140