Proton insertion chemistry of a zinc–organic battery
Z Tie, L Liu, S Deng, D Zhao, Z Niu - Angewandte Chemie, 2020 - Wiley Online Library
Proton storage in rechargeable aqueous zinc‐ion batteries (ZIBs) is attracting extensive
attention owing to the fast kinetics of H+ insertion/extraction. However, it has not been …
attention owing to the fast kinetics of H+ insertion/extraction. However, it has not been …
Structural insights, spectral, flourescence, Z-scan, CH… O/NH… O hydrogen bonding and AIM, RDG, ELF, LOL, FUKUI analysis, NLO activity of N-2 (Methoxy phenyl) …
MJ Pramila, DA Dhas, IH Joe, S Balachandran… - Journal of Molecular …, 2023 - Elsevier
Quantum chemical calculations of geometries and vibrational wavenumbers of N-2 (methoxy
phenyl) acetamide (N2MPA) in the ground state were carried out by using density functional …
phenyl) acetamide (N2MPA) in the ground state were carried out by using density functional …
Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree …
M Arivazhagan, S Manivel, S Jeyavijayan… - … Acta Part A: Molecular …, 2015 - Elsevier
Abstract The FTIR and FT-Raman spectra of 2-ethylimidazole (2EIDZ) have been recorded
in the region 4000–400 cm− 1 and 3500–50 cm− 1, respectively. Utilizing the observed FTIR …
in the region 4000–400 cm− 1 and 3500–50 cm− 1, respectively. Utilizing the observed FTIR …
Tautomeric purine forms of 2-amino-6-chloropurine (N9H10 and N7H10): Structures, vibrational assignments, NBO analysis, hyperpolarizability, HOMO–LUMO study …
V Balachandran, K Parimala - Spectrochimica Acta Part A: Molecular and …, 2012 - Elsevier
Two purine tautomers of 2-amino-6-chloropurine (ACP), in labeled as N9H10 and N7H10,
were investigated by vibrational spectroscopy and quantum chemical method. The FT-IR …
were investigated by vibrational spectroscopy and quantum chemical method. The FT-IR …
FTIR and FT-Raman spectra, assignments, ab initio HF and DFT analysis of xanthine
M Arivazhagan, S Jeyavijayan - Spectrochimica Acta Part A: Molecular and …, 2011 - Elsevier
The molecular vibrations of xanthine were investigated in polycrystalline sample, at room
temperature by Fourier transform infrared (FTIR) and FT-Raman spectroscopies. The spectra …
temperature by Fourier transform infrared (FTIR) and FT-Raman spectroscopies. The spectra …
[PDF][PDF] Spectroscopic investigation (FT-IR, FT-Raman, NMR and UV-Vis), conformational stability, NBO and thermodynamic analysis of 1-(2-methoxyphenyl) piperazine …
N Prabavathi, N Senthil Nayaki… - Pharm. Anal …, 2015 - researchgate.net
The Vibrational and electronic properties of phenyl substituted compounds 1-(2-
methoxyphenyl) piperazine and 1-(2-chlorophenyl) piperazine have been investigated by FT …
methoxyphenyl) piperazine and 1-(2-chlorophenyl) piperazine have been investigated by FT …
Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), NBO and HOMO–LUMO analysis of 2-quinoxaline carboxylic acid
N Prabavathi, A Nilufer, V Krishnakumar - Spectrochimica Acta Part A …, 2012 - Elsevier
The FTIR and FT-Raman spectra of 2-quinoxaline carboxylic acid (2-QCA) has been
recorded in the region 4000–450 and 4000–100cm− 1, respectively. The conformational …
recorded in the region 4000–450 and 4000–100cm− 1, respectively. The conformational …
Synthesis, structural mechanisms, RDG, biological and pharmaceutical significance of anticancer agent 9H-carbazole attached 4-chlorobenzaldehyde using DFT …
S Anithamani, MK Subramanian, I Ragavan… - Journal of the Indian …, 2024 - Elsevier
In this study, we report a combined experimental and theoretical study on spectroscopic
profiles and biological characteristics of 9H-carbazole attached 4-chlorobenzaldehyde …
profiles and biological characteristics of 9H-carbazole attached 4-chlorobenzaldehyde …
Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3, 6-dichloro-4-methylpyridazine and 3, 6-dichloropyridazine-4-carboxylic …
N Prabavathi, NS Nayaki, BV Reddy - Spectrochimica Acta Part A …, 2015 - Elsevier
Vibrational spectral analysis of the molecules 3, 6-dichloro-4-methylpyridazine (DMP) and 3,
6-dichloropyridazine-4-carboxylic acid (DPC) was carried out using FT-IR and FT-Raman …
6-dichloropyridazine-4-carboxylic acid (DPC) was carried out using FT-IR and FT-Raman …
Spectroscopic, quantum mechanical and docking studies on organochlorine insecticides by density functional theory
LS Anju, D Aruldhas, IH Joe, NL John - Journal of Molecular Structure, 2020 - Elsevier
In the present study, the structural and spectral analysis for comparative study of
Methoxychlor and its related compounds calculations were performed with the help of DFT …
Methoxychlor and its related compounds calculations were performed with the help of DFT …