Spectroscopic investigation, hirshfeld surface analysis and molecular docking studies on anti-viral drug entecavir
BF Rizwana, JC Prasana, CS Abraham… - Journal of Molecular …, 2018 - Elsevier
Entecavir, a new deoxyguanine nucleoside analogue, is a selective inhibitor of the
replication of the hepatitis B virus. In the present study, Quantum mechanical approach was …
replication of the hepatitis B virus. In the present study, Quantum mechanical approach was …
Periodic and non-periodic DFT studies of an organic semiconductor material: Structural, electronic, optical, and vibrational properties of ninhydrin
M Benaissa, A Boukaoud, D Sebbar, Y Chiba… - Spectrochimica Acta Part …, 2024 - Elsevier
The main purpose of the present study is to explore details of the structural, electronic,
optical and vibrational properties of ninhydrin. To achieve this aim, the results of extensive …
optical and vibrational properties of ninhydrin. To achieve this aim, the results of extensive …
DFT calculations, spectroscopy and antioxidant activity studies on (E)-2-nitro-4-[(phenylimino) methyl] phenol
We have reported synthesis and characterization of (E)-2-nitro-4-[(phenylimino) methyl]
phenol by using X-ray crystallographic method, FT-IR and UV–vis spectroscopies and …
phenol by using X-ray crystallographic method, FT-IR and UV–vis spectroscopies and …
Synthesis, Physicochemical Characterization, Biological Assessment, and Molecular Docking Study of Some Metal Complexes of Alloxan and Ninhydrin as …
MS Masoud, GA Yacout, BA Abd-El-Khalek… - Journal of Inorganic and …, 2023 - Springer
A series of transition metal complexes of alloxan monohydrate (H2L1) and ninhydrin (H2L2)
have been prepared where metal ions are Fe (III), Co (II), Ni (II), Cu (II), Zr (IV), and Mo (VI) …
have been prepared where metal ions are Fe (III), Co (II), Ni (II), Cu (II), Zr (IV), and Mo (VI) …
The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by …
MAA Viana, RCMU Araújo, JAM Neto… - Journal of molecular …, 2017 - Springer
This theoretical work exhibits a new systematic study of structural parameters, electronic
properties, infrared vibration modes, and molecular topography of hydrogen complexes …
properties, infrared vibration modes, and molecular topography of hydrogen complexes …
Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid
JS Kumar, TSR Devi, GR Ramkumaar… - Spectrochimica Acta Part A …, 2016 - Elsevier
Abstract The FTIR and FT-Raman spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic
acid were recorded and the structural and spectroscopic data of the molecule in the ground …
acid were recorded and the structural and spectroscopic data of the molecule in the ground …
Synthesis, crystal structure analysis and DFT studies of 3a, 8a-Dihydroxy-2-thioxo-2, 3, 3a, 8a-tetrahydroindeno [1, 2-d] imidazol-8 (1H)-one
Abstract 3a, 8a-Dihydroxy-2-thioxo-2, 3, 3a, 8a-tetrahydroindeno [1, 2-d] imidazol-8 (1H)-
one (NTU) crystal was synthesized and its structural characterization was performed by X …
one (NTU) crystal was synthesized and its structural characterization was performed by X …
Qualitative and quantitative approach towards the molecular understanding of structural, vibrational and optical features of urea ninhydrin monohydrate
V Sasikala, D Sajan, K Chaitanya, T Sundius… - Materials Chemistry and …, 2017 - Elsevier
In this study, single crystals of urea ninhydrin monohydrate (UNMH) have been grown by
slow evaporation method. The grown crystals were characterized by FT-IR, FT-Raman and …
slow evaporation method. The grown crystals were characterized by FT-IR, FT-Raman and …
Investigation of the Molecular Structure and DFT Insights into (4-(4-nitrophenyl)-9-(phenylsulfonyl)-9H-carbazole-2,3-diyl)Bis(p-tolylmethanone)
MV Muppuli, K Rajesh, D Anitha Rexalin… - Journal of Structural …, 2024 - Springer
Carboxylate molecules are distinguished as potential compounds in the largely emergent
chemical world of heterocyclic compounds showing alike pharmacological characteristics …
chemical world of heterocyclic compounds showing alike pharmacological characteristics …
Synthesis of a novel 5a, 10a-dihydroxy-5aH-[1, 3] dioxolo [4, 5-f] indeno [1, 2-b] benzofuran-10 (10aH)-one their XRD, FTIR, NMR and DFT studies
K Aggarwal, JM Khurana - Journal of Molecular Structure, 2017 - Elsevier
A novel compound 5a, 10a-dihydroxy-5aH-[1, 3] dioxolo [4, 5-f] indeno [1, 2-b] benzofuran-
10 (10aH)-one (1) was synthesized and its structure has been characterized by X-ray …
10 (10aH)-one (1) was synthesized and its structure has been characterized by X-ray …