Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine

Kose, Etem; Ataç, Ahmet; Karabacak, M.; Karaca, Caglar; Eskici, Mustafa; Karanfil, Abdullah

doi:10.1016/j.saa.2012.06.041

Cited by 29 publications

(8 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this study, this vibration was computed at 3431 cm −1 and observed at 3383 cm −1 in FTRaman and 3380 cm −1 in FTIR. PED column is contributing exactly 100% to this mode [3] . The combined spectra and correlation diagram of FTIR data between theoretical and experimental frequencies are given in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…It also plays a key role in catalyzing biological and chemical systems. Pyridine derivatives contain multi-functional groups and streptonigrone, steroidigrin, and lavendamycin of these groups have been reported as anti-cancer drugs and cerivastatin as HMG-CoA enzyme inhibitor drugs [ 2 , 3 ]. The importance of pyridine and phenol vibration spectra in biological and industrial systems attracts great attention from a spectroscopic point of view [4] .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

Topal

Zorlu

Karapınar

2021

Journal of Molecular Structure

View full text Add to dashboard Cite

The characterization and synthesis of 3-chloro-2-{(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl}pyridine (CCPEHP) was investigated in our study. Mass and UV-visible spectra were recorded in chloroform solvent. The CCPEHP molecule containing pyridine and chlorophenyl rings and hydrazone group crystallized in the triclinic system and P-1 space group. FTRaman and FTIR spectra were performed in the solid state. The optimized geometry of CCPEHP was computed by DFT/B3LYP method with 6-311G (d, p) and 6-31G (d, p) levels. The computed vibrational analysis, electronic absorption spectrum, electronic properties, molecular electrostatic potential, natural bond orbitals analysis and other calculated structural parameters were determined by using the DFT/B3LYP/6-31G (d, p) basis set. The correlation of fundamental modes of the compound and the complete vibrational assignments analysis were studied. The strong and weak contacts were identified by using Hirshfeld surface analysis. The molecular modeling results showed that CCPEHP structure strongly binds to COVID-19 main protease by relative binding affinity of -6.4 kcal/mol.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

Topal

Zorlu

Karapınar

2021

Journal of Molecular Structure

View full text Add to dashboard Cite

show abstract

“…The sign of the V(r) in any point depends on the balance of the positive nuclei contribution and negative electronic charges contribution. 84,85 Formula (2) is valid provided the polarization and charge redistribution effects in the presence of the unit charge at the r distance can be neglected.…”

Section: Mep and Alie Surfacesmentioning

confidence: 99%

Crystal structure and cytotoxic activity of Cu(ii) complexes with bis-benzoxazolylhydrazone of 2,6-diacetylpyridine

et al. 2023

View full text Add to dashboard Cite

show abstract

“…Because of their heterocyclic nature, pyridine derivatives have a distinct advantage in pharmaceutical applications. [ 9,10 ] Pyridine is an aromatic heterocyclic organic molecule and structurally similar to benzene except for the substitution of a nitrogen atom in one of the CH groups. 2‐aminopyridine (AP) is a chemical compound with the formula H 2 C 5 H 4 N. The AP molecule has two nitrogen atoms and is a heterocyclic molecule.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Growth, Physicochemical Characterization, and Computational Studies on Aminopyridinium Chloronicotinate Single Crystal

Amudha¹,

Santhakumari²,

Chandrika³

et al. 2022

Crystal Research and Technology

View full text Add to dashboard Cite

Aminopyridinium chloronicotinate (APCN) single crystals are grown using a slow evaporation solution growth method. The APCN crystal belongs to the monoclinic crystal system with a centrosymmetric space group P2 1 /c, resulted from the X-ray diffraction analysis. Powder X-ray diffraction analysis is used to determine the crystallinity nature of grown crystals. Various functional groups in the grown crystal were identified using Fourier transform infrared spectroscopy. The optical transmittance, energy bandgap of the crystal is analyzed through UV-vis-NIR spectroscopy. The thermal stability of APCN crystal is studied by using thermogravimetric and differential thermal analysis. The mechanical property of the grown crystal is determined by the Vickers microhardness test. The density functional theory method at B3LYP with 6-31+G(d,p) basis set is used to perform the theoretical investigations in order to get the information regarding the HOMO-LUMO, global chemical reactivity descriptors, natural bond orbital, Mulliken atomic charge, molecular electrostatic potential, and thermodynamical properties of the molecule in the gaseous state.

show abstract

Synthesis, spectroscopic characterization and quantum chemical computational studies of (S)-N-benzyl-1-phenyl-5-(pyridin-2-yl)-pent-4-yn-2-amine

Cited by 29 publications

References 53 publications

Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

Crystal structure and cytotoxic activity of Cu(ii) complexes with bis-benzoxazolylhydrazone of 2,6-diacetylpyridine

Synthesis, Growth, Physicochemical Characterization, and Computational Studies on Aminopyridinium Chloronicotinate Single Crystal

Contact Info

Product

Resources

About