Experimental and theoretical FTIR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
M Karabacak, M Cinar, M Kurt… - Spectrochimica Acta Part …, 2013 - Elsevier
The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTIR, FT-
Raman, NMR and UV–Vis spectral analyses. The molecular geometry, harmonic vibrational …
Raman, NMR and UV–Vis spectral analyses. The molecular geometry, harmonic vibrational …
Synthesis, molecular structure, spectral analysis, natural bond order and intramolecular interactions of 2-acetylpyridine thiosemicarbazone: a combined DFT and AIM …
RK Singh, AK Singh - Journal of Molecular Structure, 2015 - Elsevier
Acetylpyridine thiosemicarbazone was synthesized and characterized by elemental
analysis, 1 H, 13 C NMR, IR, UV and ESI-MS mass spectrometry. Quantum chemical …
analysis, 1 H, 13 C NMR, IR, UV and ESI-MS mass spectrometry. Quantum chemical …
Synthesis, structural and vibrational investigation on 2-phenyl-N-(pyrazin-2-yl) acetamide combining XRD diffraction, FT-IR and NMR spectroscopies with DFT …
J Lukose, CY Panicker, PS Nayak, B Narayana… - … Acta Part A: Molecular …, 2015 - Elsevier
The optimized molecular structure, vibrational frequencies, corresponding vibrational
assignments of 2-phenyl-N-(pyrazin-2-yl) acetamide have been investigated experimentally …
assignments of 2-phenyl-N-(pyrazin-2-yl) acetamide have been investigated experimentally …
Structural studies and optical nonlinear response of some pyrazole-5-ones
M Marinescu, A Emandi, G Marton… - Nanoscience and …, 2015 - ingentaconnect.com
A series of pyrazole-5-ones, potential candidates for nonlinear optical response,(NLO) was
synthesized. Pyrazole-5-ones (theoretically occuring as azo-hydrazo tautomers in the solid …
synthesized. Pyrazole-5-ones (theoretically occuring as azo-hydrazo tautomers in the solid …
[HTML][HTML] Vibrational spectra, molecular level solvent interaction, stabilization, donor-acceptor energies, thermodynamic, non-covalent interaction and electronic …
A Saral, A Manikandan, S Javed, S Muthu - Chemical Physics Impact, 2024 - Elsevier
The present research is a theoretical examination of 6-methoxyisoquinoline implementing
Density Functional Theory quantum mechanical approach. Structural optimization was …
Density Functional Theory quantum mechanical approach. Structural optimization was …
Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2, 6-bis (1-benzyl-1H-benzo [d] imidazol-2-yl) pyridine
The title molecule, 2, 6-bis (1-benzyl-1H-benzo [d] imidazol-2-yl) pyridine (C33H25N5), was
synthesized and characterized by elemental analysis, FT-IR spectroscopy, one-and two …
synthesized and characterized by elemental analysis, FT-IR spectroscopy, one-and two …
Density functional computational studies on 2‐[(2, 4‐Dimethylphenyl) iminomethyl]‐3, 5‐dimethoxyphenol
H Tanak - International Journal of Quantum Chemistry, 2012 - Wiley Online Library
Density functional calculations of the structure, molecular electrostatic potential, and
thermodynamic functions have been performed at B3LYP/6‐31G (d) level of theory for the …
thermodynamic functions have been performed at B3LYP/6‐31G (d) level of theory for the …
The solid state structure and environmental polarization effect of a novel asymmetric azine
A broad analysis of a novel azine is reported using single crystal X-ray diffraction and
characterization methods (IR, NMR and MS). Additional studies were conducted using …
characterization methods (IR, NMR and MS). Additional studies were conducted using …
DFT computational modeling studies on 4-(2, 3-Dihydroxybenzylideneamino)-3-methyl-1H-1, 2, 4-triazol-5 (4H)-one
H Tanak - Computational And Theoretical Chemistry, 2011 - Elsevier
Density functional calculations of the structure, atomic charges, molecular electrostatic
potential and thermodynamic functions have been performed at B3LYP/6-31G (d) level of …
potential and thermodynamic functions have been performed at B3LYP/6-31G (d) level of …
Electronic Spectra (Experimental and Simulated), and DFT Investigation of NLO, FMO, NBO, and MESP Characteristics of Some Biphenylcarboxaldehydes
K Srishailam, L Ravindranath… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Experimental UV–Visible spectral data for biphenyl-4-carboxaldehyde (B4A), biphenyl-3-
carboxaldehyde (B3A), and biphenyl-2-carboxaldehyde (B2A) were obtained in the spectral …
carboxaldehyde (B3A), and biphenyl-2-carboxaldehyde (B2A) were obtained in the spectral …