Infrared and NMR Spectral Analyses and Computational Studies of 2-amino-3-methylbenzoic acid

Yıldırım, M. Hakkı

doi:10.30516/bilgesci.393717

Cited by 6 publications

(2 citation statements)

References 26 publications

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“…The scissoring modes of methylene and methyl groups were found at 1445, 1418 and 1370 cm -1 in IR spectrum, 1458, 1445, 1418 and 1374 cm -1 in Raman spectrum and 1448, 1437, 1412, 1407 and 1358 cm -1 with the B3LYP/6-311+G(d,p) level. The experimental peak at 1655 (IR)/1686 (R), calculated at 1685 cm -1 with 80% contribution of PED, was assigned to significative C=O stretching vibration (Colthup et al, 1964;Öztürk et al, 2018;Yıldırım, 2018). Additionally, the C=O stretching vibration was calculated at 1652 cm -1 due to presence of the N-H … O intermolecular hydrogen bond interaction in crystal packing (Bilkan, 2017).…”

Section: Molecular Structure Analysismentioning

confidence: 99%

Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Computational Studies on Nphenylpropanamide

Öztürk

Gökçe²,

Alpaslan³

et al. 2019

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Structural, vibrational, magnetic and electronic properties of N-phenylpropanamide were analyzed experimentally and theoretically. The molecular geometry optimization parameters, vibrational wavenumbers, proton and carbon NMR chemical shifts, frontier molecular orbitals and UV-Vis. wavelengths were computed with DFT/B3LYP method at the 6-311+G(d,p) basis set to compare the experimental data obtained from the literature. Calculated harmonic vibrational wavenumber assignments were obtained from the potential energy distribution (PED) analysis. Considering that the N-H … O intermolecular hydrogen bond interaction in crystal packing of Nphenylpropanamide may exist, molecular structure parameters and vibration frequencies of these groups in this interaction were investigated. UV-Vis. electronic absorption parameters, HOMO-LUMO analyses and molecular electrostatic potential (MEP) surface of N-phenylpropanamide were studied to explicate electronic transitions, intramolecular charge transfer and interaction sites in the molecule.

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Section: Molecular Structure Analysismentioning

confidence: 99%

Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Computational Studies on Nphenylpropanamide

Öztürk

Gökçe²,

Alpaslan³

et al. 2019

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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“…Moleküler sistemlerin yapısal, spektroskopik, elektronik, manyetik, termokimyasal, doğrusal olmayan optik vb. özellikleri ile ilgili literatürde birçok hesaplamalı çalışmalar bulunmaktadır (Gökce, Öztürk, Kazıcı, Göreci & Güneş, 2017;Sert vd., 2017;Öztürk, Özdemir, Alpaslan, Gökce & Alpaslan, 2018;Yıldırım, 2018). Literatürde (2-amino-5nitrofenil)-(2-klorofenil)methanonun (kısaca, ANKM) yapısal, spektroskopik, elektronik ve magnetik özellikleri hakkında ayrıntılı bir yapılmadığı görülmektedir.…”

Section: Introductionunclassified

(2-amino-5-nitrofenil)-(2-klorofenil)methanon’un Yapısal, Titreşimsel, Magnetik ve Elektronik Karakterizasyonu

Öztürk

2019

Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Öz (2-amino-5-nitrofenil)-(2-klorofenil)methanon'un (C13H9ClN2O3) moleküler yapı analizi, titreşim dalga sayıları, NMR kimyasal kaymaları ve elektronik özellikleri (UV-Vis. (Ultraviyole ve Görünür ışık), HOMO-LUMO (En yüksek dolu moleküler orbital-En düşük boş moleküler orbital) ve MEP (Moleküler Elektrostatik Potansiyel)) teorik olarak çalışıldı. Temel haldeki moleküler geometri parametreleri, titreşim frekansları, magnetik ve elektronik özellikleri literatürden elde edilen deneysel veriler ile karşılaştırmak için DFT/B3LYP metodu ile 6-311++G(d,p) baz setinde hesaplandı. Titreşim dalga sayılarının atamaları VEDA 4 programı kullanılarak potansiyel enerji dağılım analiziyle (PED) yapıldı. Bunun yanında, (2-amino-5-nitrofenil)-(2klorofenil)methanon'un HOMO-LUMO analizleri ve moleküler elektrostatik potansiyel yüzeyi (MEP), elektronik geçişleri ve moleküldeki etkileşim bölgelerini belirlemek için çalışıldı.

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Synthesis, Solid State Structure, and Cytotoxic Activity of a Complex Dimer of Yttrium with Anthranilic Acid against Cancer Cells

Zidan

Ibrahim

Aly

et al. 2023

Biol Trace Elem Res

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This paper presents the synthesis and isolation of a new binuclear complex of yttrium with anthranilic acid (HA). The complex [Y2(HA)6(H2O)4] Cl6.2C2H5OH (C1) was obtained as single crystals that its X-ray analysis revealed its triclinic P-1 space group in addition to anti-prismatic geometry around each of the yttrium ions. In the complex, the anthranilic acid ligands are bidentate, zwitter ionic and neutral, and the yttrium ions’ charge is only compensated by six chloride ions. The cytotoxicity of this complex against human breast cancer MDA-MB-231 cells, prostate cancer PC-3 cells, and bladder cancer T-24 cells was evaluated. This yttrium complex displayed more cytotoxic activity against the bladder cancer cells with an IC50 value of 307.7 μg/ml (223 μM). On the other hand, the activities of complex C1 against the MDA-MB-231 and PC-3 cells were less significant respectively with IC50 values of 1097 μg/ml (796 μM) and 921 μg/ml (669 μM).

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Infrared and NMR Spectral Analyses and Computational Studies of 2-amino-3-methylbenzoic acid

Cited by 6 publications

References 26 publications

Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Computational Studies on Nphenylpropanamide

Structural, Spectroscopic (FT-IR, Raman, NMR and UV-Vis.) and Computational Studies on Nphenylpropanamide

(2-amino-5-nitrofenil)-(2-klorofenil)methanon’un Yapısal, Titreşimsel, Magnetik ve Elektronik Karakterizasyonu

Synthesis, Solid State Structure, and Cytotoxic Activity of a Complex Dimer of Yttrium with Anthranilic Acid against Cancer Cells

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