Journal ArticleDOI
Vibrational spectroscopic (FT-IR, FT-Raman, ^{1}H NMR and UV) investigations and computational study of 5-nitro-2-(4-nitrobenzyl) benzoxazole
J.B. Bhagyasree,Hema Tresa Varghese,C. Yohannan Panicker,Jadu Samuel,Christian Van Alsenoy,Kayhan Bolelli,Ilkay Yildiz,Esin Aki +7 more
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TLDR
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 5-nitro-2-(4-Nitrobenzyl) benzoxazole have been investigated experimentally and theoretically using Gaussian09 software package and the calculated geometrical parameters are in agreement with that of similar derivatives.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2013-02-01. It has received 70 citations till now. The article focuses on the topics: Benzoxazole & Hyperpolarizability.read more
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Experimental and theoretical (FT-IR, FT-Raman, UV-vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory.
TL;DR: The predicted first hyperpolarizability shows that the 4N4MSP molecule has a reasonably good nonlinear optical (NLO) behavior.
Journal ArticleDOI
Molecular structure, FT-IR, NBO, HOMO and LUMO, MEP and first order hyperpolarizability of (2E)-1-(2,4-Dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one by HF and density functional methods.
Y. Sheena Mary,C. Yohannan Panicker,P.L. Anto,M. Sapnakumari,Badiadka Narayana,B. K. Sarojini +5 more
TL;DR: The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis and the HOMO and LUMO analysis are used to determine the charge transfer within the molecule.
Journal ArticleDOI
Synthesis and physic-chemical properties of a novel chromate compound with potential biological applications, bis(2-phenylethylammonium) chromate(VI)
Sonia Trabelsi,Noureddine Issaoui,Silvia Antonia Brandán,Fehmi Bardak,Thierry Roisnel,Ahmet Atac,Houda Marouani +6 more
TL;DR: The structure of bis(2-phenylethylammonium) chromate (VI) (2phCr) was determined from X-ray diffraction data as mentioned in this paper.
Journal ArticleDOI
Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures
V.V. Aswathy,Sabiha Alper-Hayta,Gozde Yalcin,Y. Sheena Mary,C. Yohannan Panicker,P.J. Jojo,Fatma Kaynak-Onurdag,Stevan Armaković,Sanja J. Armaković,Ilkay Yildiz,C. Van Alsenoy +10 more
TL;DR: N -[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-phenylacetamide (NBBPA) was synthesized in this paper as an original compound in order to evaluate its antibacterial activity against representative Gram-negative and Gram-positive bacteria, with their drug-resistant clinical isolate.
Journal ArticleDOI
Spectroscopic, DFT, molecular dynamics and molecular docking study of 1-butyl-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide
K.B. Benzon,Y. Sheena Mary,Hema Tresa Varghese,C. Yohannan Panicker,Stevan Armaković,Sanja J. Armaković,Kiran Pradhan,Ashis Kumar Nanda,C. Van Alsenoy +8 more
TL;DR: In this paper, the stability of 1-butyl-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide was analyzed using NBO analysis.
References
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