Combined experimental and theoretical studies on the molecular structures, spectroscopy, and inhibitor activity of 3-(2-thienyl) acrylic acid through AIM, NBO, FT-IR …
In this work, the molecular structures and vibrational spectral analyses of 3-(2-Theinyl)
acrylic acid (3-2TAA) monomer and dimer structures have been reported by using density …
acrylic acid (3-2TAA) monomer and dimer structures have been reported by using density …
The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO–LUMO analysis of …
Quantum chemical calculations of energies, geometrical structure and vibrational
wavenumbers of 4-chloro-3, 5-dinitrobenzoic acid (CDNBA) were carried out by using …
wavenumbers of 4-chloro-3, 5-dinitrobenzoic acid (CDNBA) were carried out by using …
Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime
S Ramalingam, M Karabacak, S Periandy… - … Acta Part A: Molecular …, 2012 - Elsevier
In the present analysis, FT-IR/FT-Raman spectra of the cyclohexanone oxime (CHO,
C6H11NO) are recorded. The observed vibrational frequencies are assigned and the …
C6H11NO) are recorded. The observed vibrational frequencies are assigned and the …
FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid
M Karabacak, M Cinar - Spectrochimica Acta Part A: Molecular and …, 2012 - Elsevier
In this work, the molecular conformation, vibrational and electronic transition analysis of 2-
amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using …
amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using …
Structural, spectral, thermodynamical, NLO, HOMO, LUMO and NBO analysis of fluconazole
K Chandrasekaran, RT Kumar - Spectrochimica Acta Part A: Molecular and …, 2015 - Elsevier
Fluconazole is an efficient antifungal drug used in the treatment and prevention of superficial
and systemic fungal infections. The molecular structure, fundamental vibrational …
and systemic fungal infections. The molecular structure, fundamental vibrational …
Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of …
SK Pathak, R Srivastava, AK Sachan, O Prasad… - … Acta Part A: Molecular …, 2015 - Elsevier
Comprehensive investigation of geometrical and electronic structure in ground as well as
the first excited state of 3, 5-Difluoroaniline (C 6 H 5 NF 2) was carried out. The …
the first excited state of 3, 5-Difluoroaniline (C 6 H 5 NF 2) was carried out. The …
Monomeric and dimeric structures analysis and spectroscopic characterization of 3, 5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, 1H and 13C …
Abstract The spectroscopic properties of 3, 5-difluorophenylboronic acid (3, 5-DFPBA, C 6 H
3 F 2 B (OH) 2) were investigated by FT-IR, FT-Raman UV–Vis, 1 H and 13 C NMR …
3 F 2 B (OH) 2) were investigated by FT-IR, FT-Raman UV–Vis, 1 H and 13 C NMR …
Conformational, electronic, and spectroscopic characterization of isophthalic acid (monomer and dimer structures) experimentally and by DFT
Abstract Isophthalic acid (C 6 H 4 (CO 2 H) 2) is a noteworthy organic compound widely
used in coating and synthesis of resins and the production of commercially important …
used in coating and synthesis of resins and the production of commercially important …
Molecular property analysis of the interacting state of L-Threonine and Metformin: An experimental and computational approach
B Borah, TG Devi - Journal of Molecular Structure, 2020 - Elsevier
The current work is undertaken to elucidate the interaction between L-Threonine and
Metformin (a type2 diabetes drug) using the theoretical method as well as the experimental …
Metformin (a type2 diabetes drug) using the theoretical method as well as the experimental …
Molecular structure, spectroscopic, Fukui function, RDG, anti-microbial and molecular docking analysis of higher concentration star anise content compound methyl 4 …
ML Beatrice, SM Delphine, M Amalanathan… - Journal of Molecular …, 2021 - Elsevier
The work aims to examine Methyl 4-methoxybenzoate (M4MB) molecule by experimental
and theoretical spectroscopic investigations and to identify its structural and biological …
and theoretical spectroscopic investigations and to identify its structural and biological …