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1. A theoretical study of dynamic processes observed in trimethylsilyl-1H-pyrazoles: prototropy and silylotropy SCIE Web of Science核心 NSTL国家科技图书文献中心

Claramunt, Rosa M. |  Elguero, Jose... -  《Theoretical chemistry accounts》 - 2022,141(12) - ARTN 78~ - 共6页

摘要:The H-1, C-13, N-15 and Si-29 chemical shifts of three trimethylsilyl-1H-pyrazoles were calculated and compared with literature results; the calculations were carried out at the GIAO/B3LYP/6-311 + + G...
关键词: Pyrazoles |  Trimethylsilyl |  Prototropy |  Silylotropy |  DFT calculations |  GIAO |  MOLECULAR-ORBITAL METHODS |  NMR-STUDY H-1 |  ORGANOSILICON COMPOUNDS |  COUPLING-CONSTANTS...

2. Pyrazaboles and pyrazolylboranes SCIE Web of Science核心 NSTL国家科技图书文献中心

Nieto, Carla I. |  Sanz, Dionisia... -  《Coordination chemistry reviews》 - 2022,473(Dec.) - 214812.1~214812.39 - 共39页

摘要:The synthesis, reactivity, and properties of pyrazaboles and pyrazolylboranes have been reviewed with special attention to the NMR properties and X-ray structures. 104 X-ray structures are presented a...
关键词: Pyrazaboles |  Pyrazolylboranes |  Scorpionates |  X-ray structures |  Borotropy

3. Determination of the tautomerism of albendazole desmotropes using solution and solid state NMR together with DFT theoretical calculations, both energies and chemical shifts SCIE Web of Science核心 EI 工程索引 NSTL国家科技图书文献中心

Claramunt, Rosa M. |  Lopez, Concepcion... -  《Journal of Molecular Structure》 - 2022,1261 - ARTN 132883~ - 共12页

摘要:This paper reports a structural study of albendazole concerning the desmotropy of its amino and imino tautomers, ABZ-I and ABZ-II, mistakenly called polymorphs. Experimental NMR determination in solut...
关键词: Albendazole |  Polymorphs |  Desmotropes |  NMR crystallography |  DFT |  GIAO |  MOLECULAR-ORBITAL METHODS |  X-RAY |  CRYSTAL-STRUCTURES |  C-13...

4. Study of the Addition Mechanism of 1H-Indazole and Its 4-,5-,6-,and 7-Nitro Derivatives to Formaldehyde in Aqueous HydrochloricAcid Solutions EI 工程索引 SCIE Web of Science核心 NSTL国家科技图书文献中心

Alkorta, Ibon |  Claramunt, Rosa M.... -  《The Journal of Organic Chemistry》 - 2022,87(9) - 5866~5881 - 共16页

摘要:The reaction ofNH-indazoles with formaldehyde inaqueous hydrochloric acid has been experimentally studied bysolution and solid-state nuclear magnetic resonance (NMR) andcrystallography. The mechanism ...
关键词: CAMBRIDGE STRUCTURAL DATABASE |  MOLECULAR-ORBITAL METHODS |  SIMULTANEOUS PROTECTION |  ALTERNATIVE LOCATIONS |  BIOLOGICAL EVALUATION |  ELECTROPHILIC ATTACK |  EFFICIENT SYNTHESIS |  MAGNETIC-RESONANCE |  SYNTHETIC METHOD |  AB-INITIO

5. An efficient, one-pot, regioselective synthesis of 2-aryl/hetaryl-4-methyl-5-acylthiazoles under solvent-free conditions SCIE Web of Science核心 NSTL国家科技图书文献中心

Aggarwal, Ranjana |  Hooda, Mona... -  《Journal of sulfur chemistry》 - 2022,43(1/6) - 12~21 - 共10页

摘要:In this article, we present an efficient, one-pot regioselective approach towards the synthesis of 2-aryl/hetaryl-4-methyl-5-acylthiazoles obtained during the reaction of alpha-bromo-1,3-diketones gen...
关键词: Unsymmetrical 1 |  3-diketones |  N-bromosuccinimide |  thioamides |  2-aryl |  hetaryl-4-methyl-5-acylthiazoles |  multinuclear 2D NMR |  BIOLOGICAL EVALUATION |  MOLECULAR DOCKING |  THIAZOLES...

6. A C-13 chemical shifts study of iodopyrazoles: experimental results and relativistic and non-relativistic calculations SCOPUS Scopus数据库 SCIE Web of Science核心 NSTL国家科技图书文献中心

Alkorta, Ibon |  Claramunt, Rosa M.... -  《Structural Chemistry》 - 2021,32(3) - 925~937 - 共13页

摘要:This work reports the C-13 chemical shifts of 49 iodopyrazoles and the N-15 chemical shifts of 6 iodopyrazoles, most of them from the literature but a number of significant cases from the present work...
关键词: Tautomerism |  Desmotropy |  nr-GIAO |  ZORA |  mDKS |  B3LYP |  VDZ |  VTZ |  N-15 chemical shifts

7. A structural analysis of 2,5-diaryl-4H-2,4-dihydro-3H-1,2,4-triazol-3-ones: NMR in the solid state, X-ray crystallography, and GIPAW calculations SCOPUS Scopus数据库 SCIE Web of Science核心 NSTL国家科技图书文献中心

Marin-Luna, Marta |  Sanchez-Andrada, Pil...... -  《Magnetic Resonance in Chemistry: MRC》 - 2021,59(4) - 423~438 - 共16页

摘要:The H-1, C-13, N-15, and F-19 nuclear magnetic resonance (NMR) spectra of 11 2,5-diaryl-2,4-dihydro-3H-1,2,4-triazol-3-ones have been acquired in DMSO-d(6) solution and the C-13, N-15, and F-19 NMR sp...
关键词: 1 |  2 |  4-triazol-3-ones |  GIPAW |  hydrogen bonds |  SSNMR

8. A theoretical and spectroscopic (NMR and IR) study of indirubin in solution and in the solid state NSTL国家科技图书文献中心

Alkorta, Ibon |  Elguero, Jose... -  《Journal of Physical Organic Chemistry》 - 2020,33(4) - 共11页

摘要:The infrared spectrum of indirubin in the solid state and the H-1, C-13 and N-15 NMR spectra in DMSO-d(6) solution as well as the C-13 and N-15 CPMAS spectra have been recorded. Different types of cal...
关键词: GIPAW |  indirubin |  IR |  NMR |  tautomerism

9. A GIPAW versus GIAO-ZORA-SO study of C-13 and N-15 CPMAS NMR chemical shifts of aromatic and heterocyclic bromo derivatives SCIE Web of Science核心 SCOPUS Scopus数据库 EI 工程索引 NSTL国家科技图书文献中心

Marin-Luna, Marta |  Claramunt, Rosa M.... -  《Solid State Nuclear Magnetic Resonance》 - 2020,108 - 共8页

摘要:Theoretical simulation of NMR parameters in compounds bearing heavy atoms generally requires the application of relativistic corrections. We report herein the theoretical characterization of C-13 and ...
关键词: GIPAW |  GIAO |  ZORA |  HALA |  NMR crystallography |  Heterocyclic compounds

10. Synthesis of a new 24-membered tetramide macrocycle and X-ray crystal structure determination NSTL国家科技图书文献中心

Santa Maria, Dolores |  Claramunt, Rosa M.... -  《Tetrahedron letters: The International Journal for the Rapid Publication of Preliminary Communications in Organic Chemistry》 - 2019,60(17) - 1206~1209 - 共4页

摘要:The synthesis and characterization of a new 24-membered tetramide macrocycle (6) related to Leigh's macrocycles and catenanes is reported. The replacement of p-xylylenediamine (Leigh) by m-xylylenedia...
关键词: Macrocycles |  Amides |  Inclusion compounds |  X-ray
检索条件作者:Claramunt, Rosa M.

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