Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method
S Muthu, A Prabhakaran - Spectrochimica Acta Part A: Molecular and …, 2014 - Elsevier
In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and
quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title …
quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title …
Vibrational spectroscopic, molecular docking and density functional theory studies on 2-acetylamino-5-bromo-6-methylpyridine
Conformational and molecular docking analysis of 2-acetylamino-5-bromo-6-methylpyridine
molecule was carried out and the vibrational spectral analysis was also carried out using …
molecule was carried out and the vibrational spectral analysis was also carried out using …
Luminescence properties of mechanochemically synthesized lanthanide containing MIL-78 MOFs
Three metal–organic framework (MOF) compounds, Ln0. 5Gd0. 5 {C6H3 (COO) 3}; Ln= Eu,
Tb, and Dy with a MIL-78 structure, have been synthesized by a solvent-free …
Tb, and Dy with a MIL-78 structure, have been synthesized by a solvent-free …
The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives
C Ramírez-Martínez, LA Zárate-Hernández… - Computational and …, 2023 - Elsevier
The present study explores the use of global and local quantum reactivity descriptors and
conceptual density functional theory (cDFT), as well as descriptors of atomic-quantum …
conceptual density functional theory (cDFT), as well as descriptors of atomic-quantum …
Integrated computational modeling and in-silico validation of flavonoids-Alliuocide G and Alliuocide A as therapeutic agents for their multi-target potential …
Alliuocide class of compounds belong to flavonoids and were isolated from Allium cepa.
Alliuocide are the key phytoconstituents of Allium cepa having biological activities like …
Alliuocide are the key phytoconstituents of Allium cepa having biological activities like …
Synthesis, spectroscopic investigations, DFT studies, molecular docking and antimicrobial potential of certain new indole-isatin molecular hybrids: Experimental and …
MS Almutairi, AS Zakaria, PP Ignasius… - Journal of Molecular …, 2018 - Elsevier
Indole-isatin molecular hybrids 5a-i have been synthesized and characterized by different
spectroscopic methods to be evaluated as new antimicrobial agents against a panel of Gram …
spectroscopic methods to be evaluated as new antimicrobial agents against a panel of Gram …
Electronic [UV–Visible] and vibrational [FT-IR, FT-Raman] investigation and NMR–mass spectroscopic analysis of terephthalic acid using quantum Gaussian …
N Karthikeyan, JJ Prince, S Ramalingam… - Spectrochimica Acta Part …, 2015 - Elsevier
In this research work, the vibrational IR, polarization Raman, NMR and mass spectra of
terephthalic acid (TA) were recorded. The observed fundamental peaks (IR, Raman) were …
terephthalic acid (TA) were recorded. The observed fundamental peaks (IR, Raman) were …
Physicochemical and quantum chemical studies of the thermal-oxidative aging resistance of bitumen modified with isocyanate-based reactive additive
The use of methylene diphenyl diisocyanate (MDI)-based additives to prepare isocyanate-
modified bitumen (IMB) provides an effective solution for achieving energy savings and …
modified bitumen (IMB) provides an effective solution for achieving energy savings and …
An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV–Vis, MEP diagrams, NBO, NLO, FMO) of the 1, 5 …
N Uludağ, G Serdaroğlu - Journal of Molecular Structure, 2018 - Elsevier
This study examines the synthesis of azocino [4, 3-b] indole structure, which constitutes the
tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure …
tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure …
Study of interacting mechanism of amino acid and Alzheimer's drug using vibrational techniques and computational method
The present work is undertaken to investigate the molecular interaction between Memantine
(Alzheimer's drug) and DL-Alanine (amino acid) using DFT and vibrational spectroscopic …
(Alzheimer's drug) and DL-Alanine (amino acid) using DFT and vibrational spectroscopic …