Structural (PES), AIM, spectroscopic profiling (FT-IR, FT-Raman, NMR and UV), HOMO-LUMO and docking studies of 2,2-dimethyl-N-(2-pyridinyl)propanamide – a DFT approach

Aayisha, S.; Devi, T. S. Renuga; Janani, S.; Muthu, S.; Raja, M.; Hemamalini, R.

doi:10.1016/j.cdc.2019.100287

Cited by 18 publications

(6 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This stretching vibration is generally present at 3100–3000 cm −1 in aromatic heterocyclic compounds. This depends upon C C bonds and orientation of the substituents [ 9 , 14 , 29 ]. D. Durga devi et al [ 27 ], reported FT-IR spectra of C–H vibrations at 2956 cm −1 .…”

Section: Resultsmentioning

confidence: 99%

“…HOMO-LUMO analysis plays a significant role in organic chemistry for the prediction and selection of many organic products. The word Frontier implies the outer surface of the molecule that can delocalize spatially to the higher energies [ 14 , 38 ]. Fig.…”

Section: Resultsmentioning

confidence: 99%

“…The software Gaussian 09W was used with the method of DFT/B3LYP/basis set of 6–311++G (d,p) [ [14] , [15] , [16] ] for the analysis of the properties of ETP5C molecule. The potential energy scan analyses were performed for title molecule using gas phase and DMSO solution phase.…”

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate

Umadevan,

Rajasekaran,

Anto Bennet

et al. 2024

Heliyon

Self Cite

View full text Add to dashboard Cite

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate

Umadevan,

Rajasekaran,

Anto Bennet

et al. 2024

Heliyon

Self Cite

View full text Add to dashboard Cite

“…have been studied to explore molecular structure, HOMO‐LUMO and spectroscopic properties using DFT studies. [ 23‐33 ]…”

Section: Introductionmentioning

confidence: 99%

“…Molecules like N- LUMO and spectroscopic properties using DFT studies. [23][24][25][26][27][28][29][30][31][32][33] As far as we could possibly know, no work on molecular structure, UV-Vis and vibrational assignments, HOMO-LUMO study, global reactivity parameters, MESP, Mulliken atomic charges and thermochemical investigation of these chalcones have been accounted before. This shallowness found in the literature motivated us to make this theoretical and experimental spectroscopic analysis of the chalcones under consideration.…”

Section: Introductionmentioning

confidence: 99%

DFT calculations on three 2,3‐dihydrobenzofuran linked chalcones: Structural, HOMO‐LUMO and spectroscopic (UV‐Vis and IR) interpretation

Adole

2023

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

Three chalcones with a 2,3‐dihydrobenzofuran linkage were analyzed by applying the density functional theory (DFT) and B3LYP approach with the 6‐311G(d,p) basis set in this report. Spectroscopic and theoretical analyses were used to examine the structures of these three chalcones. The chalcone molecules' HOMO‐LUMO energy was determined. Chemical reactivity parameters and molecular electrostatic surface potential (MESP) plots were obtained to gain useful insight into the distribution of charge density. The HOMO–LUMO gap of all three chalcones were calculated and discussed. The (E)‐3‐(2,3‐dihydrobenzofuran‐5‐yl)‐1‐phenylprop‐2‐en‐1‐one (DBPP) is discussed in detailed for the theoretical and experimental correlation. The captodative phenomenon appears to be the most polar molecule, with a dipole moment of 8.53 Debye. The decreased bandgap indicates that charge transfer occurs within the DBNPP molecule. When the solvent polarity is changed to DCM and DMSO from the gas phase, there is an event of a hyperchromic shift. The C19 carbon atom has the highest negative atomic charge while C21 is the carbon with the largest positive charge. From the MESP plots, we can conclude that the most electropositive region is located over the hydrogen atoms of the five‐membered ring, and the electronegative region is located over the oxygen atoms. Time‐dependent density functional theory (TD‐DFT) using B3LYP functional with 6‐311G(d,p) as basis set were used for the electronic absorption study in gas phase, dichloromethane and dimethyl sulfoxide. The UV‐Vis absorption peaks and fundamental vibrational wavenumbers were calculated and a good agreement between observed and theoretical results has been achieved.

show abstract

Efficient Synthesis of 4‐Bromo‐N‐(1‐phenylethyl)benzamide, Arylation by Pd(0) Catalyst, Characterization and DFT Study

et al. 2022

View full text Add to dashboard Cite

The (S)-4-bromo-N-(1-phenylethyl)benzamide (3) was synthesized in excellent yield (93 %) by the reaction of 4-bromobenzoic acid (1) and (S)-1-phenylethanamine (2) with the coupling reagent titanium tetrachloride (TiCl 4 ). Further, the Pd(0) catalyst was employed to form (S)-4-bromo-N-(1phenylethyl)benzamide analogues (5 a-i) by reacting various aryl boronic acids with 4-bromo-N-(1-phenylethyl)benzamide (3) in moderate to good yields (62-89 %). Furthermore, DFT studies were carried out to compute optimized geometries, frontier molecular orbitals, polarizability (α), hyperpolarizability (β), MESP, reactivity descriptors, and NMR spectra. The measured NMR values matched the experimental NMR values well. In this series (5 a-i), we predicted that the highest energy difference between the HOMO-LUMO of compound (5 a) has 4.98 eV, resulting in a more stable compound, and compound (5 g) has the lowest energy difference between the HOMO-LUMO 4.63 eV, resulting in the least stable compound. Compound (5h) has the highest hyperpolarizability (β) value, exhibits a better non-linear optical (NLO) behaviour compared as compare to other synthesized compounds in the series.

show abstract

Structural (PES), AIM, spectroscopic profiling (FT-IR, FT-Raman, NMR and UV), HOMO-LUMO and docking studies of 2,2-dimethyl-N-(2-pyridinyl)propanamide – a DFT approach

Cited by 18 publications

References 35 publications

Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate

Synthesis, spectroscopic, chemical reactivity, topology analysis and molecular docking study of ethyl 5-hydroxy-2-thioxo-4-(p-tolyl)-6-(trifluoromethyl)hexahydropyrimidine-5-carboxylate

DFT calculations on three 2,3‐dihydrobenzofuran linked chalcones: Structural, HOMO‐LUMO and spectroscopic (UV‐Vis and IR) interpretation

Efficient Synthesis of 4‐Bromo‐N‐(1‐phenylethyl)benzamide, Arylation by Pd(0) Catalyst, Characterization and DFT Study

Contact Info

Product

Resources

About