Polyhedron

Electronic and steric effects of substituents on the conformational diversity and hydrogen bonding of N-(4-X-phenyl)-N′, N ″-bis (piperidinyl) phosphoric triamides (X …

K Gholivand, HR Mahzouni

文献索引：Gholivand, Khodayar; Mahzouni, Hamid Reza Polyhedron, 2011 , vol. 30, # 1 p. 61 - 69

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被引用次数: 5

摘要

Phosphoric triamides of the general formula (4-X-C6H4NH) P (O)(NC5H10) 2, X= F (1), Cl (2), Br (3), H (4) and CH3 (5), have been synthesized and characterized. X-ray crystallography at 120K reveals that the compounds 1, 3, 4· H2O and 5 are composed of one, four, two and four conformers, respectively. DFT calculations were performed to investigate the electronic structures of the compounds. The X-ray data and DFT ...