Theoretical study of structure of the 1,2-disubstituted derivatives of ethane. I. Conformations of 1,2-ethanediol, 2-aimnoethanol, and 1,2-ethanediamine
نویسندگان
چکیده
All staggered and eclipsed conformations of 1,2-ethanediol, 2-aminoethanol, and 1,2-ethanediamine have been studied by the semiempirical CNDO/2 method with optimization of structural parameters. The conformations of the -OH and -NH2 functional groups have been also investigated. The results obtained are compared with available experimental and theoretical data. The energy of particular conformations is mainly influenced by interatomic repulsion and possible formation of intramolecular hydrogen bond.
منابع مشابه
Synthesis of 1,2-Disubstituted Benzimidazoles in the Presence of SBA-Pr-SO3H as a Nano Solid Acid Catalyst
In this article, simple, convenient synthesis of 2-aryl-1- arylmethyl-1H-1,3-benzimidazole (1,2-disubstituted benzimidazoles) via condensation of 1,2-phenylenediamine and aromatic aldehydes using SBA-Pr-SO3H as a nanoporous solid acid catalyst in green protocol was reported.
متن کاملDesign, Characterization and Application of N1,N1,N2,N2-Tetramethyl-N1,N2-bis(sulfo)ethane-1,2-diaminium Trifluoroacetate as a Novel Ionic-Liquid Catalyst for the Production of Polyhydroquinolines
A novel Brønsted acidic ionic liquid namely N1,N1,N2,N2-tetramethyl-N1,N2-bis(sulfo)ethane-1,2-diaminium trifluoroacetate {[TMBSED][TFA]2} was synthesized, and characterized by studying its1H NMR, 13C NMR, 19F NMR and mass spectral data. Afterward, the ionic liquid was applied ascatalyst for the production of polyhydroquinoline derivatives via the one-pot multi-componentreaction of arylaldehyde...
متن کاملSynthesis and Application of Bis[1,2-(4-aryl-2-alkyl-1H- inden-1-yl)]Ethane as an Efficient`Ligand for Preparation of Olefin Polymerization Catalysts
In this study, a class of bis-1,2-(4-aryl-2-alkyl-1H- inden-1-yl) ethane was synthesized and characterized by spectroscopic methods such as 1HNMR, 13CNMR, melting point and FTIR. bis-1,2-(4-aryl-2-alkyl-1H- inden-1-yl) ethane was synthesized by the reaction of butyllithium, arylindenes and dibromoethane in a facile, one-pot strategy. It’s shown that these methods have a wide scope to afford li...
متن کاملPrediction of In Silico ADME Properties of 1,2-O-Isopropylidene Aldohexose Derivatives
Retention behavior of molecules mostly depends on their chemical structure. Retention data of biologically active molecules could be an indirect relationship between their structure and biological or pharmacological activity, since the molecular structure affects their behavior in all pharmacokinetic stages. In the present paper, retention parameters (RM0) of biologically active 1,2-O-isopropyl...
متن کاملDicationic Ionic Liquid as the Recyclable Catalyst for the Synthesis of Quinoxaline Derivatives
An efficient and eco-friendly protocol for the synthesis of quinoxaline derivatives employing a condensation reaction between 1,2-diketone and 1,2-diaminobenzene derivative has been developed. The reaction of 1,2-diketone and 1,2-diaminobenzene derivative was carried out in water at room temperature using 10 mol% of task-specific dicationic ionic liquid as a catalyst. The results show that...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2013