TL;DR: In this article, a new thiophene derivative, 3-bromo-2-methyl-5-(4-nitrophenyl)thiophene (2), was synthesized through the Suzuki coupling reaction of 4-methyltiophenylboronic acid and 4-iodonitrobenzene, and its structure was confirmed by nuclear magnetic resonance (NMR), low and high resolution mass spectrometry (HRMS), Fourier transform infrared spectroscopy (FT-IR), and X-ray investigations of the crystal structure.
Abstract: A new thiophene derivative, 3-bromo-2-methyl-5-(4-nitrophenyl)thiophene (2), was synthesized through the Suzuki coupling reaction of 4-bromo-5-methylthiophen-2-ylboronic acid (1) and 4-iodonitrobenzene, and its structure was confirmed by nuclear magnetic resonance (NMR), low and high resolution mass spectrometry (HRMS), Fourier transform infrared spectroscopy (FT-IR), and X-ray investigations of the crystal structure. The FT-IR spectra (4000–400 cm–1), Raman spectra (4000–100 cm–1), and theoretical vibrational frequencies of this new substance were investigated. Its theoretically established geometric parameters and calculated vibrational frequencies are in good agreement with the reported experimental data. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and other related parameters of the compound were calculated. The ionization potentials given by the B3LYP and HF (Hartree–Fock) methods for this new compound are –0.30456 and –0.30501 eV, respectively.
Synthesis of 3-bromo-2-methyl-5-(4-nitrophenyl)thiophene (2) (Scheme 1)
The mixture was left to cool to room temperature, after which it was extracted with diethyl ether (3-50 mL).
The obtained crude product was Computational Details.
The molecular properties, such as optimized geometric parameters and vibrational wave numbers, were calculated using Gauss View molecular visualization [18] and Gaussian 09W [20] sofware.
TL;DR: In this paper, new Schiff bases were synthesized (Z)-4-((4-(diethylamino)benzylidene)amino)-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide (L1) and (Z]-4-(4-(dimethylamino), amino amino) amino)-n-(5-methylisoxosol-3-yl), N-(5 -methylisocazol)-3 -yl)benedienesulfoneamide (
TL;DR: In this paper , the title compound was synthesized and structurally characterized, and theoretical IR, NMR, UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound.
Abstract: The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using time-dependent (TD) DFT revealed that charge transfer occurs within the molecule, and probable transitions in the four solvents were identified. The in silico absorption, distribution, metabolism, and excretion (ADME) analysis was performed in order to determine some physicochemical, lipophilicity, water solubility, pharmacokinetics, drug-likeness, and medicinal properties of the molecule. Finally, molecular docking calculation was performed, and the results were evaluated in detail.
TL;DR: In this article, three substituted thiourea derivatives, namely (4-nitrophenyl), (3,5-dimethylphenyl) and (1,3-di-o-to-tolylthiouera (DTTU), were evaluated for their antineoplastic activity and were shown to possess potential anticancer activity.
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
Abstract: An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
TL;DR: Palladium-CATALYZED Reactions Involving Nucleophilic Attack on -Ligands of Palladium-Alkene, PalladiumAlkyne, and Related Derivatives as mentioned in this paper.
Abstract: PREFACE. CONTRIBUTORS. INTRODUCTION AND BACKGROUND. Historical Background of Organopalladium Chemistry Fundamental Properties of Palladium and Patterns of the Reactions of Palladium and Its Complexes. PALLADIUM COMPOUNDS: STOICHIOMETRIC PREPARATION, IN SITU GENERATION, AND SOME PHYSICAL AND CHEMICAL PROPERTIES. Background for Part II. Pd(0) and Pd(II) Compounds Without Carbon-Palladium Bonds. Organopalladium Compounds Containing Pd(0) and Pd(II). Palladium Complexes Containing Pd(I), Pd(III), or Pd(IV). PALLADIUM-CATALYZED REACTIONS INVOLVING REDUCTIVE ELIMINATION. Background for Part III. Palladium-Catalyzed Carbon-Carbon Cross-Coupling. Palladium-Catalyzed Carbon-Hydrogen and Carbon- Heteroatom Coupling. PALLADIUM-CATALYZED REACTIONS INVOLVING CARBOPALLADATION. Background for Part IV. The Heck Reaction (Alkene Substitution via Carbopalladation- Dehydropalladation) and Related Carbopalladation Reactions. Palladium-Catalyzed Tandem and Cascade Carbopalladation of Alkynes and 1,1-Disubstituted Alkenes. Allylpalladation and Related Reactions of Alkenes, Alkynes, Dienes, and Other -Compounds. Alkynyl Substitution via Alkynylpalladation-Reductive Elimination. Arene Substitution via Addition-Elimination. Carbopalladation of Allenes. Synthesis of Natural Products via Carbopalladation. Cyclopropanation and Other Reactions of Palladium-Carbene (and Carbyne) Complexes. Carbopalladation via Palladacyclopropanes and Palladacyclopropenes. Palladium-Catalyzed Carbozincation. PALLADIUM-CATALYZED REACTIONS INVOLVING NUCLEOPHILIC ATTACK ON LIGANDS. Background for Part V. Palladium-Catalyzed Nucleophilic Substitution Involving Allylpalladium, Propargylpalladium, and Related Derivatives. Palladium-Catalyzed Reactions Involving Nucleophilic Attack on -Ligands of Palladium-Alkene, Palladium-Alkyne, and Related Derivatives. PALLADIUM-CATALYZED CARBONYLATION AND OTHER RELATED REACTIONS INVOLVING MIGRATORY INSERTION. Background for Part VI. Migratory Insertion Reactions of Alkyl-, Aryl-, Alkenyl-, and Alkynylpalladium Derivatives Involving Carbon Monoxide and Related Derivatives. Migratory Insertion Reactions of Allyl, Propargyl, and Allenylpalladium Derivatives Involving Carbon Monoxide and Related Derivatives. Acylpalladation and Related Addition Reactions. Other Reactions of Acylpalladium Derivatives. Synthesis of Natural Products via Palladium-Catalyzed Carbonylation. Palladium-Catalyzed Carbonylative Oxidation. Synthesis of Oligomeric and Polymeric Materials via Palladium-Catalyzed Successive Migratory Insertion of Isonitriles. CATALYTIC HYDROGENATION AND OTHER PALLADIUM-CATALYZED REACTIONS VIA HYDROPALLADATION, METALLOPALLADATION, AND OTHER RELATED SYN ADDITION REACTIONS WITHOUT CARBON-CARBON BOND FORMATION OR CLEAVAGE. Background for Part VII. Palladium-Catalyzed Hydrogenation. Palladium-Catalyzed Isomerization of Alkenes, Alkynes, and Related Compounds without Skeletal Rearrangements. Palladium-Catalyzed Hydrometallation. Metallopalladation. Palladium-Catalyzed Syn-Addition Reactions of X-Pd Bonds (X = Group 15, 16, and 17 Elements). PALLADIUM-CATALYZED OXIDATION REACTIONS THAT HAVE NOT BEEN DISCUSSED IN EARLIER PARTS. Background for Part VIII. Oxidation via Reductive Elimination of Pd(II) and Pd(IV) Complexes. Palladium-Catalyzed or -Promoted Oxidation via 1,2- or 1,4-Elimination. Other Miscellaneous Palladium-Catalyzed or -Promoted Oxidation Reactions. REARRANGEMENT AND OTHER MISCELLANEOUS REACTIONS CATALYZED BY PALLADIUM. Background for Part IX. Rearrangement Reactions Catalyzed by Palladium. TECHNOLOGICAL DEVELOPMENTS IN ORGANOPALLADIUM CHEMISTRY. Aqueous Palladium Catalysis. Palladium Catalysts Immobilized on Polymeric Supports. Organopalladium Reactions in Combinatorial Chemistry. REFERENCES. General Guidelines on References Pertaining to Palladium and Organopalladium Chemistry. Books (Monographs). Reviews and Accounts (as of September 1999). SUBJECT INDEX.
TL;DR: In this article, a 10-step approach for interpreting IR spectra is presented. But the authors do not discuss the advantages and disadvantages of using IR spectroscopy in computer vision applications.
Abstract: THE BASICS OF INFRARED INTERPRETATION Advantages and Disadvantages of Infrared Spectroscopy The Properties of Light What Are Infrared Spectra Used For? How Molecules Absorb Infrared Radiation The Origins of Peak Positions, Peak Intensities, and Peak Widths Dealing with Mixtures Performing Identities Infrared Spectral Interpretation: A Systematic 10-Step Approach HYDROCARBONS Straight Chain Alkanes Estimating Hydrocarbon Chain Length Branched Alkanes Alkenes Distinguishing cis and transisomers Alkynes Aromatic Hydrocarbons Distinguishing Mono and Di- Substituted Benzene Rings FUNCTIONAL GROUPS CONTAINING THE C-O BOND Alcohols and Phenols The Affects of Hydrogen Bonding Distinguishing Primary, Secondary, and Tertiary Alcohols Ethers Distinguishing Saturated and Aromatic Ethers Methyl Groups Attached to an Oxygen THE CARBONYL GROUP Ketones Aldehydes Carboxylic Acids and Derivatives Carboxylic Acids Carboxylates (soaps) Acid Anhydrides Esters Distinguishing Saturated and Aromatic Esters Organic Carbonates ORGANIC NITROGEN COMPOUNDS Amides Distinguishing Primary, Secondary, and Tertiary Amides Proteins Imides Amines Distinguishing Primary, Secondary, and Tertiary Amines Nitriles The Nitro Group ORGANIC COMPOUNDS CONTAINING SULFUR, SILICON, AND HALOGENS Organic Sulfur Compounds Thiols Sufloxides, Sulfates, etc. Organic Silicon Compounds Silicones (Siloxanes) Halogenated Organics C-X Stretches INORGANIC COMPOUNDS The Impact of Water on Inorganic Spectra Sulfates Silica and Silicates Carbonates Nitrates Phosphates INFRARED SPECTRA OF POLYMERS Polyethylenes Polypropylene Polystyrene Polyesters Acrylates Isocyanates and Polyurethanes Polycarbonates Polyimides Polytetrafluoroethylene SPECTRAL INTERPRETATION AIDS Atlases Spectral Subtraction Library Searching "Expert" Software Programs The Internet
1,768 citations
"Synthesis, Vibrational Spectra, and..." refers background in this paper
...In-plane aromatic C–H bending vibrations typically appear at 1300–1000 cm –1 [40]....
[...]
...C–H stretching vibrations generally resonate at 3100–3000 cm –1 , and this region is used for identification of such vibrations [40, 41]....
TL;DR: Normal Vibrations and Absorption Regions of CHX2.0 and CHX3.0 as discussed by the authors Normal Vibration and Absorbance Regions of C( = X)Y.
Abstract: Normal Vibrations and Absorption Regions of CX3. Normal Vibrations and Absorption Regions of CH2X. Normal Vibrations and Absorption Regions of CHX2. Normal Vibrations and Absorption Regions of CHX. Normal Vibrations and Absorption Regions of CX2. Normal Vibrations and Absorption Regions of C(=X)Y. Normal Vibrations and Absorption Regions of Alkenes and Alkynes. Normal Vibrations and Absorption Regions of Nitrogen Compounds. Normal Vibrations and Absorption Regions of Oxy Compounds. Normal Vibrations and Absorption Regions of Sulfur Compounds. Normal Vibrations and Absorption Regions of Ring Structures. Index.
1,244 citations
"Synthesis, Vibrational Spectra, and..." refers background in this paper
...The methyl twisting mode is often seen in the 1470–1440 cm –1 region [38]....
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...CH3 stretching vibrations generally appear at 2950–3050 (asymmetric) and 2900−2950 cm –1 (symmetric) [38, 39]....
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...For various methyl-containing thiophene derivatives, symmetric deformations (δsCH3) appear at 1380 ± 25 cm –1 [38]....
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...Aromatic compounds carrying a methyl group display a methyl rocking mode (ρCH3) in the neighborhood of 1045 cm –1 [38], while a second rocking mode at 970 ± 70 cm –1 region [38] is difficult to find among the C–H out-of-plane deformations....
[...]
...CH3 symmetrical bending deformations (δsCH3) are typically at 1400–1485 cm –1 [38] and for compound 2 were calculated as 1437 (B3LYP)/1487 (HF) and 1420 (B3LYP)/1454 cm –1 (HF)....