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A quantum chemical study on the formation of phosphorus mononitride
(ELSEVIER SCIENCE BV, 2009)
The chemical mechanism of the (1)PN formation was successfully studied by using the CCSD(T)/6-311++G(3df,3pd) level of theory. The (1)NH(3) + (3)PH and (4)P + NH(3) reaction paths are not energetically favorable to form ...
A quantum chemical study on the formation of phosphorus mononitride
(Elsevier B.V., 2014)
A quantum chemical study on the formation of phosphorus mononitride
(Elsevier B.V., 2009-09-18)
The chemical mechanism of the (1)PN formation was successfully studied by using the CCSD(T)/6-311++G(3df,3pd) level of theory. The (1)NH(3) + (3)PH and (4)P + NH(3) reaction paths are not energetically favorable to form ...
A quantum chemical study on the formation of phosphorus mononitride
(Elsevier B.V., 2009-09-18)
The chemical mechanism of the (1)PN formation was successfully studied by using the CCSD(T)/6-311++G(3df,3pd) level of theory. The (1)NH(3) + (3)PH and (4)P + NH(3) reaction paths are not energetically favorable to form ...
Metal tetrazole complexes: bis-(5-aminotetrazolato)-copper (II)
(1960)
Two crystalline forms of bis-(5-aminotetrazolato)-copper (II) have been prepared and characterized. Visible and ultraviolet spectra of aqueous copper (II)-5-aminotetrazole solution have been examined. Continuous variation ...
Electrolyte effects on the cationic micelle catalyzed decarboxylation of 6-nitrobenzisoxazole-3-carboxylate anion
(1973)
The unimolecular decarboxylation of 6-nitrobenzisoxazole-3-carboxylate ion is strongly catalyzed by micelles of cationic and nonionic surfactants. The catalysis by cationic micelles can be enhanced by adding some electrolytes ...
Micellar Effects upon Phosphorylation and Phosphate Ester Hydrolysis
(1969)
The reactions between hydroxide or fluoride ion and p-nitrophenyl diphenyl phosphate, catalyzed by micelles of cetyltrimethylammonium bromide, are inhibited by phenyl, diphenyl, and p-t-butylphenyl phosphate. With decreasing ...
Solvent effects on electrophilicity
(American Chemical Society, 2001)
Continuum solvent effect on the electrophilicity index recently proposed by Parr and co-workers (Parr, R. G.; von Szentpaly, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922) is discussed in detail. Solvent effect is introduced ...
Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT and Ab initio SCF studies
(2000)
Electrocyclic transformation between cis-butadiene and cyclobutene has been studied at the HF and DFT levels with 6-311G** basis sets. The disrotatory stationary point with two imaginary vibrational frequencies is associated ...