Molecular Structure, Electronic Properties, Homo–Lumo, MEP and NBO Analysis of (N-Isocyanimino) Triphenylphosphorane (Ph3PNNC): DFT Calculations
作者： A. Ramazani , M. Sheikhi , Y. Hanifehpour , P. A. Asiabi , S. W. Joo
DOI: 10.1134/S0022476618030058
关键词:
摘要: N-isocyaniminotriphenylphosphorane (Ph3PNNC) is a type of iminophosphorane which an important reagent in synthetic organic chemistry and ligand metallic complexes. The quantum theoretical calculations were performed for Ph3PNNC by density functional theory (DFT/B3LYP/6-311+G*). Frontier molecular orbitals (FMOs), total states (DOS), electrostatic potential (MEP), properties, natural charges, NMR parameters NBO analysis are investigated calculations.
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sci-hub.se 参考文章(63)
Oleg I. Kolodiazhnyi, Phosphorus ylides : chemistry and application in organic synthesis Wiley-VCH. ,(1999)
Ali Ramazani, Yavar Ahmadi, Zahra Karimi, Aram Rezaei, The Reaction of N‐Isocyaniminotriphenylphosphorane with Ester Derivatives of 2‐Oxopropyl Alcohol (2‐Oxopropyl 4‐Bromobenzoate, 2‐Oxopropyl Benzoate, and 2‐Oxopropyl Acetate) in the Presence of Aromatic Carboxylic Acids: A One‐Pot Efficient Three‐Component Reaction for the Synthesis of Fully Substituted 1,3,4‐Oxadiazole Derivatives Journal of Heterocyclic Chemistry. ,vol. 49, pp. 1447- 1451 ,(2012) , 10.1002/JHET.1012
Rafael Martínez-Palou, Herbert Höpfl, Badhin Gómez, Microwave-assisted Synthesis, Crystal and Molecular Structure,and DFT Study of 1-(2-aminoethyl)-2-imidazolidinethione Revista de la Sociedad Química de Mexico. ,vol. 49, pp. 307- 311 ,(2005) , 10.29356/JMCS.V49I4.1320
Ana M. Santos, Filipe M. Pedro, Ameya A. Yogalekar, Isabel S. Lucas, Carlos C. Romão, Fritz E. Kühn, Oxorhenium Complexes as Aldehyde-Olefination Catalysts Chemistry - A European Journal. ,vol. 10, pp. 6313- 6321 ,(2004) , 10.1002/CHEM.200400296
Alireza Soltani, Fereshteh Ghari, Aliakbar Dehno Khalaji, E. Tazikeh Lemeski, Karla Fejfarova, Michal Dusek, Masoomeh Shikhi, Crystal structure, spectroscopic and theoretical studies on two Schiff base compounds of 2,6-dichlorobenzylidene-2,4-dichloroaniline and 2,4-dichlorobenzylidene-2,4-dichloroaniline. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 139, pp. 271- 278 ,(2015) , 10.1016/J.SAA.2014.10.099
Ali Ramazani, Fatemeh Zeinali Nasrabadi, Zahra Karimi, Morteza Rouhani, Preparation of Fully Substituted 1,3,4-Oxadiazole Derivatives from N-Isocyaniminotriphenylphosphorane, (E)-Cinnamic Acids, Chloroacetone and Primary Amines Bulletin of The Korean Chemical Society. ,vol. 32, pp. 2700- 2704 ,(2011) , 10.5012/BKCS.2011.32.8.2700
Davood Habibi, Ali Reza Faraji, Davood Sheikh, Masoome Sheikhi, Samaneh Abedi, Application of supported Mn(III), Fe(III) and Co(II) as heterogeneous, selective and highly reusable nano catalysts for synthesis of arylaminotetrazoles, and DFT studies of the products RSC Advances. ,vol. 4, pp. 47625- 47636 ,(2014) , 10.1039/C4RA06463A
Morteza Rouhani, Ali Ramazani, Sang Woo Joo, Novel, fast and efficient one-pot sonochemical synthesis of 2-aryl-1,3,4-oxadiazoles. Ultrasonics Sonochemistry. ,vol. 21, pp. 262- 267 ,(2014) , 10.1016/J.ULTSONCH.2013.06.009
Ali Ramazani, Morteza Rouhani, Fatemeh Zeinali Nasrabadi, Farideh Gouranlou, Ultrasound-Promoted Three-Component Reaction of N-isocyaniminotriphenyl-phosphorane, (E)-cinnamic Acids, and Biacetyl Phosphorus Sulfur and Silicon and The Related Elements. ,vol. 190, pp. 20- 28 ,(2015) , 10.1080/10426507.2014.909428
Ali Ramazani, Behnaz Abdian, Fatemeh Zeinali Nasrabadi, Morteza Rouhani, The Reaction of N-Isocyaniminotriphenylphosphorane With Biacetyl in the Presence of (E)-Cinnamic Acids: Synthesis of Fully Substituted 1,3,4-Oxadiazole Derivatives via Intramolecular AZA-Wittig Reactions of in Situ Generated Iminophosphoranes Phosphorus Sulfur and Silicon and The Related Elements. ,vol. 188, pp. 642- 648 ,(2013) , 10.1080/10426507.2012.700351