Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc …
S Janani, H Rajagopal, S Muthu, S Aayisha… - Journal of Molecular …, 2021 - Elsevier
In the present study, 1-Benzyl-4-(N-Boc-amino) piperidine was characterized by
spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13 C, 1 H) …
spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13 C, 1 H) …
DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on “4-chloro-N-(4, 5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine” …
S Aayisha, TSR Devi, S Janani, S Muthu, M Raja… - Journal of Molecular …, 2019 - Elsevier
Abstract A molecule 4-chloro-N-(4, 5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-
methylpyrimidin-5-amine plays a significant role in the treatment of hypertension and acts as …
methylpyrimidin-5-amine plays a significant role in the treatment of hypertension and acts as …
Bonding nature, nucleophilic reactivity and electron excitation of NLO active 2, 6 dichloroindophenol sodium salt (polar and non polar solvents) with topology analysis …
JNC Mishma, VB Jothy, S Muthu, A Irfan - Journal of Molecular Liquids, 2022 - Elsevier
Abstract 2, 6 Dichloroindophenol sodium salt was an aromatic compound evaluated by DFT
through experimental and computation using various solvents used in solvation analysis …
through experimental and computation using various solvents used in solvation analysis …
Self-healing performance of ethyl-cellulose based supramolecular gel coating highly loaded with different carbon chain length imidazoline inhibitors in NaCl corrosion …
B Lin, J Wang, H Zhang, Y Wang, H Zhang, J Tang… - Corrosion …, 2022 - Elsevier
The anti-corrosion performance and self-healing ability of an ethyl-cellulose based
supramolecular gel coating were improved through pre-loading high concentration (up to 25 …
supramolecular gel coating were improved through pre-loading high concentration (up to 25 …
Structural and theoretical investigations, Hirshfeld surface analyses, and cytotoxicity of a naphthalene-based chiral compound
SI Al-Resayes, M Azam, A Trzesowska-Kruszynska… - ACS …, 2020 - ACS Publications
A novel Schiff base compound derived from the condensation of 2-hydroxy-1-
naphthaldehyde with (1 S, 2 S)-(−)-1, 2-diphenylethylenediamine in 2: 1 M ratio was …
naphthaldehyde with (1 S, 2 S)-(−)-1, 2-diphenylethylenediamine in 2: 1 M ratio was …
NBO, HOMO, LUMO analysis and vibrational spectra (FTIR and FT Raman) of 1-Amino 4-methylpiperazine using ab initio HF and DFT methods
G Mahalakshmi, V Balachandran - … Acta Part A: Molecular and Biomolecular …, 2015 - Elsevier
Abstract Experimental FTIR and FT-Raman spectroscopic analysis of 1-Amino-4-
methylpiperazine (1A4MP) have been performed. A detailed quantum chemical calculations …
methylpiperazine (1A4MP) have been performed. A detailed quantum chemical calculations …
Synthesis, X-ray structural, Hirshfeld surface analysis, FTIR, MEP and NBO analysis using DFT study of a 4-chlorobenzylammonium nitrate (C7ClH9N)+(NO3)–
R Hakiri, I Ameur, S Abid, N Derbel - Journal of Molecular Structure, 2018 - Elsevier
A new compound, 4-chlorobenzylammonium nitrate, was obtained by a reaction between 4-
chlorobenzylamine and nitric acid, and characterized by X-ray diffraction and FT-IR …
chlorobenzylamine and nitric acid, and characterized by X-ray diffraction and FT-IR …
Density functional theory calculations and vibrational spectral analysis of 3, 5-(dinitrobenzoic acid)
The FT-IR and Raman spectra of 3, 5-dinitrobenzoic acid (DNBA) have been recorded and
analyzed. The equilibrium geometry, various bonding and harmonic vibrational …
analyzed. The equilibrium geometry, various bonding and harmonic vibrational …
Regio-and stereoselective synthesis of spiro-heterocycles bearing the pyrazole scaffold via [3+ 2] cycloaddition reaction
MS Islam, M Haukka, SM Soliman, AM Al-Majid… - Journal of Molecular …, 2022 - Elsevier
Herein we reported the utility of one-pot multicomponent based [3+ 2] cycloaddition reaction
transformation to prepare a new two hybrids of spirooxindoles engrafted with pyrazole …
transformation to prepare a new two hybrids of spirooxindoles engrafted with pyrazole …
Ultrasonic promoted synthesis of novel s-triazine-Schiff base derivatives; molecular structure, spectroscopic studies and their preliminary anti-proliferative activities
Novel series of s-triazine-Schiff base derivatives were synthesized employing ultrasonic
irradiation and characterized by NMR (1 H and 13 C), FT-IR, and elemental analysis. The …
irradiation and characterized by NMR (1 H and 13 C), FT-IR, and elemental analysis. The …