electronegativity‚ HOMO/LUMO energies‚ chemical potentials‚ density of states and detonation properties of trans and cis configurations of azocubane. All properties have been obtained using the B3LYP functional and 6-31G(d‚p) basis set. Also‚ IR‚ UV-Vis‚ CD and NMR spectra of the structures were simulated. The volumes of the structures computed to get the densities of the molecules. All calculations carried out in gas phase at temperature 293.15 k and pressure 1 atm. The simulation results revealed that the trans
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distinctive compressibility and fluid mobility contrasted with those of the encompassing formations. In the vicinity of gas‚ Stoneley-derived permeability is overestimated given expanded compressibility and pore-fluid mobility (decreased viscosity)‚ and NMR permeability will be underestimated because of reduced hydrogen index. If first calibrated in an interval consists gas‚ separation of the two permeability curves shows the presence of gas (Figure 12). The plot likewise indicates the neutron-density
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Article pubs.acs.org/jmc Thiazolopyridine Ureas as Novel Antitubercular Agents Acting through Inhibition of DNA Gyrase B Manoj G. Kale‚† Anandkumar Raichurkar‚†‚∇ Shahul Hameed P‚†‚∇ David Waterson‚†‚○ David McKinney‚∥ M. R. Manjunatha‚† Usha Kranthi‚† Krishna Koushik‚† Lalit kumar Jena‚† Vikas Shinde‚† Suresh Rudrapatna‚† Shubhada Barde‚† Vaishali Humnabadkar‚‡ Prashanti Madhavapeddi‚‡ Halesha Basavarajappa‚‡ Anirban Ghosh‚‡ VK Ramya‚‡ Supreeth Guptha‚‡ Sreevalli Sharma‚‡ Prakash Vachaspati
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Analysis calculated for C14H8Br2ClN3; Calcd.: %C‚ C‚ 40.67; H‚ 1.95; N‚ 10.16‚ Found: % C 40.70; H‚ 1.99; N‚10.10. IR: υmax./cm-1 3250‚ 3140 (NH2)‚ 3010 (C-H aromatic)‚ 1620 (C=N) and at 1600 (C=C). 1H-NMR (DMSO-d6‚ ppm): δ 7.5-8.5 (m‚ 6H‚ Ar-H ) and at 12.9( 2H‚ s‚ NH2‚ exchangeable with D2O). 13C NMR (DMSO-d6):163‚ 161‚ 149‚ 140‚ 133‚ 135‚ 129.4‚ 129‚ 125‚ 122‚ 120‚ 114. MS: m/z = 417 6‚8-dibromo-2-(4-chlorophenyl)-4-hydrazinylquinazoline (V) Chloro compound III ( 0.01 mol) and hydrazine hydrate
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Lab 2: Infra-Red (IR) - Nuclear Magnetic Resonance (NMR) Exercises In Molecular Spectroscopy - Structural Determination Organic Chemistry II CHEM 2425 Manrique October 30‚ 2012 Alex Wolf Introduction For the purposes of this lab‚ the chemical formula will be given‚ and the degrees of unsaturation can be calculate from the formula (2C+2)-(H+Hal-N)/2. The degrees of unsaturation will give clues as to the structure. A double bond‚ as well as a ring will have one degree of unsaturation each
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Kelm‚ Nair‚ Strasburg and DeWitt (2000) reported in vitro antioxidant activity of six phenolic compounds isolated from O. sanctum (eugenol‚ rosmarinic acid‚ apigenin and three other flavonoids). 6. Balanehru and Nagarajan (1991) reported antioxidant activity of ursolic acid isolated from O. sanctum against lipid peroxidation in liver microsomes in vitro. 7. Karthikeyan‚ Ravichandran
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Published on Web 05/25/2006 A Solid-State 95Mo NMR and Computational Investigation of Dodecahedral and Square Antiprismatic Octacyanomolybdate(IV) Anions: Is the Point-Charge Approximation an Accurate Probe of Local Symmetry? Michelle A. M. Forgeron and Roderick E. Wasylishen* Contribution from the Department of Chemistry‚ Gunning/Lemieux Chemistry Centre‚ UniVersity of Alberta‚ Edmonton‚ Alberta‚ Canada T6G 2G2 Received January 6‚ 2006; Revised Manuscript Received April 6‚ 2006; E-mail:
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integral is the anti-derivative of a function. In science and medicine there is a machine called the NMR and MRI. NMR stands for Nuclear Magnetic Resonance. In the field of medicine an NMR is better known as an MRI. The concept of using both machines it practically the same. Chemists use a machine called an NMR machine or a Nuclear Magnetic Resonance Machine. By looking at the graphs obtained from an NMR machine it can be used to identify the structure of unknown compounds. Integration is used when looking
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The products will be confirmed using Infrared spectroscopy‚ the chromic acid test‚ 2‚4-DNP test and 13C NMR spectroscopy. The results of this experiment show that camphor was produced during oxidation (0.6576 g). The IR spectrum shows a strong peak at 1740 cm-1 representing a carbonyl compound‚ which was concluded to be a ketone by the 2‚4-DNP test and the deshielded peak at 218.4 ppm in the 13C NMR spectrum. The product of the reduction reaction was isoborneol (0.1591 g). The IR spectrum indicates
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155oC‚ 80% yield. Analysis calculated for C18H11Br2ClN4O2; Calcd.: %C‚ 42.34; H‚ 2.17; N‚ 10.97‚ Found: % C‚ 42.30; H‚ 2.14; N‚ 10.90. IR: υmax./cm-1 3000 (C-H aromatic)‚ 1610 (C=N) and at 1600 (C=C). 1H-NMR (DMSO-d6‚ ppm): δ 2.6 (s‚ 3H‚ CH3)‚ 5.4 (s‚ 2H‚ OCH2) and 7.5-8.2 (m‚ 6H‚ aromatic-H). 13C NMR (DMSO-d6): 185‚ 164‚ 162‚ 150‚ 141‚ 135‚ 133‚ 129‚ 128‚ 124‚ 123‚ 121‚ 117‚ 72‚ 21. MS: m/z = 510 N’-(2-(6‚8-dibromo-2-(4-chlorophenyl)quinazolin-4-yloxy)acetyl)isonicotinohydrazide (X) : A mixture of
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