scholarly journals A Novel and Highly Regioselective Synthesis of New Carbamoylcarboxylic Acids from Dianhydrides

2014 ◽  
Vol 2014 ◽  
pp. 1-12 ◽  
Author(s):  
Adrián Ochoa-Terán ◽  
Jesús Estrada-Manjarrez ◽  
Marisela Martínez-Quiroz ◽  
Marco A. Landey-Álvarez ◽  
Eleazar Alcántar Zavala ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Regioselective Synthesis ◽  
Primary Amines ◽  
Reaction Conditions ◽  
Experimental Conditions ◽  
Functional Theory ◽  
Imide Group

A regioselective synthesis has been developed for the preparation of a series ofN,N′-disubstituted 4,4′-carbonylbis(carbamoylbenzoic) acids andN,N′-disubstituted bis(carbamoyl) terephthalic acids by treatment of 3,3′,4,4′-benzophenonetetracarboxylic dianhydride (1) and 1,2,4,5-benzenetetracarboxylic dianhydride (2) with arylalkyl primary amines (A-N). The carbamoylcarboxylic acid derivatives were synthesized with good yield and high purity. The specific reaction conditions were established to obtain carbamoyl and carboxylic acid functionalities over the thermodynamically most favored imide group. Products derived from both anhydrides1and2were isolated as pure regioisomeric compounds under innovative experimental conditions. The chemo- and regioselectivity of products derived from dianhydrides were determined by NMR spectroscopy and confirmed by density functional theory (DFT). All products were characterized by NMR, FTIR, and MS.

scholarly journals Experimental and Computational Studies on N-alkylation Reaction of N-Benzoyl 5-(Aminomethyl)Tetrazole

Chemistry ◽  
2021 ◽  
Vol 3 (3) ◽  
pp. 704-713
Author(s):  
Younas Aouine ◽  
Aaziz Jmiai ◽  
Anouar Alami ◽  
Abdallah El Asri ◽  
Souad El Issami ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Computational Study ◽  
Benzyl Bromide ◽  
13C Nmr Spectroscopy ◽  
Alkylation Reaction ◽  
Computational Studies ◽  
Functional Theory ◽  
1H And 13C Nmr

The N-alkylation reaction of N-benzoyl 5-(aminomethyl)tetrazole (5-AMT) with benzyl bromide was carried out in the presence of K2CO3 as a base. Two separable regioisomers were obtained, thus their purification led to determine the proportion of each of them, and their structures were attributed essentially based on 1H and 13C NMR spectroscopy in addition to the elemental analysis and MS data. In order to confirm the results obtained at the synthesis level, a computational study was carried out by application of density functional theory (DFT) using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP).

Hexaethyl-2,4-dicarba-nido-hexaborane(8), Deprotonation and Complexation Studied by NMR Spectroscopy and Density Functional Theory (DFT) Calculations

2004 ◽  
Vol 59 (6) ◽  
pp. 685-691 ◽  
Author(s):  
Bernd Wrackmeyer ◽  
Hans-Jörg Schanz
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Analogous Reaction ◽  
Sandwich Complex ◽  
Dft Methods ◽  
Functional Theory ◽  
Nmr Data

Deprotonation of hexaethyl-2,4-dicarba-nido-borane(8) 2 leads first to the hexaethyl-2,4-dicarbanido- borate(1−) 3, and further deprotonation, using BuLi/KOtBu, gives the hexaethyl-2,4-dicarbanido- hexaborate(2−) 4. The reaction of 3 with FeCl2 affords the commo-ferracarborane [Fe(Et6-2,4- C2B4H)2] 5, and the analogous reaction of 4 leads to the anionic sandwich complex [Fe(Et6-2,4- C2B4)2]2− 6 which can be protonated to give 5. The complex 5 contains two hydrido ligands, each bridging the iron and two boron atoms. Reactions were monitored and the products were characterised by 11B NMR spectroscopy in solution. The geometries of the carboranes, the borates (all unsubstituted and permethyl-substituted) and the iron complexes (all unsubstituted) were optimised by DFT methods [B3LYP/6-311+G(d,p) or B3LYP/6-31+G(d)], and the relevant NMR data [chemical shifts δ11B, δ13C, δ57Fe, and coupling constants 1J(13C,1H), 1J(11B,1H), 1J(57Fe,1H), 1J(57Fe,11B)] were calculated at the same level of theory.

scholarly journals Theoretical design of porphyrin sensitizers with different acceptors for application in dye-sensitized solar cells

RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19804-19810 ◽  
Author(s):  
Xingyi Jin ◽  
Dongyuan Li ◽  
Libo Sun ◽  
Cheng-Long Wang ◽  
Fu-Quan Bai
Keyword(s):  
Density Functional Theory ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Time Dependent ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Theoretical Design ◽  
Sensitized Solar Cells ◽  
Dependent Density

Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, three porphyrin dyes with different acceptors, such as carboxylic acid, cyanoacrylic acid, and 2-cyano-N-hydroxyacrylamide, have been designed.

scholarly journals Conformational Studies of Poly(9,9-dialkylfluorene)s in Solution Using NMR Spectroscopy and Density Functional Theory Calculations

2009 ◽  
Vol 113 (35) ◽  
pp. 11808-11821 ◽  
Author(s):  
Licínia L. G. Justino ◽  
M. Luísa Ramos ◽  
Paulo E. Abreu ◽  
Rui A. Carvalho ◽  
Abilio J. F. N. Sobral ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Conformational Studies

Adsorption of 3-Thiophene Carboxylic Acid on Silver Nanocolloids: FTIR, Raman, and SERS Study Aided by Density Functional Theory

2011 ◽  
Vol 115 (29) ◽  
pp. 14309-14324 ◽  
Author(s):  
Subhendu Chandra ◽  
Joydeep Chowdhury ◽  
Manash Ghosh ◽  
G. B. Talapatra
Keyword(s):  
Density Functional Theory ◽  
Carboxylic Acid ◽  
Density Functional ◽  
Functional Theory

New Hydrazinium Salts of 5,5'-Azotetrazolate

2001 ◽  
Vol 56 (9) ◽  
pp. 857-870 ◽  
Author(s):  
Anton Hammerl ◽  
Gerhard Holl ◽  
M. Kaiser ◽  
Thomas M. Klapötke ◽  
Peter Mayer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Vibrational Spectroscopy ◽  
Elemental Analysis ◽  
Density Functional ◽  
Nbo Analysis ◽  
Functional Theory ◽  
Explosion Products ◽  
Multinuclear Nmr Spectroscopy ◽  
Guanidinium Azotetrazolate

Abstract Salts of the 5,5′-azotetrazolate dianion with several different hydrazinium cations were pre­ pared. The compounds were characterized by elemental analysis, vibrational spectroscopy (IR, Raman) and multinuclear NMR spectroscopy (1H, 13C, 14 N). The crystal structures of the di-tert-butylhydrazinium, the ethylenedihydrazinium, the diguanidinium and the bis-triamino-guanidinium azotetrazolate were determined. The thermal, shock and friction sensitivities of all compounds were investigated and their explosion products were analysed. For the 5,5′-azotetr-azolate dianion the structure was calculated with density functional theory (B3-LYP). An NBO analysis was performed for the 5,5′-azotetrazolate dianion in order to understand the charge distribution of the dianion.

scholarly journals Investigating the Vanadium Environments in Hydroxylamido V(V) Dipicolinate Complexes Using51V NMR Spectroscopy and Density Functional Theory

2007 ◽  
Vol 46 (22) ◽  
pp. 9285-9293 ◽  
Author(s):  
Kristopher J. Ooms ◽  
Stephanie E. Bolte ◽  
Jason J. Smee ◽  
Bharat Baruah ◽  
Debbie C. Crans ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Functional Theory
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