Molecular Structure, Electronic Properties, Homo-Lumo, MEP and NBO Analysis of (N-Isocyanimino) Triphenylphosphorane (Ph3PNNC): DFT Calculations

被引：9
|
作者：
Ramazani, A. [1 ]
Sheikhi, M. [2 ]
Hanifehpour, Y. [3 ]
Asiabi, P. A. [1 ]
Joo, S. W. [3 ]
机构：
[1] Univ Zanjan, Dept Chem, Zanjan, Iran
[2] Islamic Azad Univ, Gorgan Branch, Dept Chem, Gorgan, Iran
[3] Yeungnam Univ, Sch Mech Engn, Gyongsan, South Korea
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2018年 / 59卷 / 03期
基金：
新加坡国家研究基金会;
关键词：
N-isocyaniminotriphenylphosphorane (Ph3PNNC); theoretical calculations; DFT; FMO; NBO analysis; SUBSTITUTED 1,3,4-OXADIAZOLE DERIVATIVES; AROMATIC CARBOXYLIC-ACIDS; EFFICIENT ONE-POT; CHLOROCHROMATE S-COCC; IN-SITU GENERATION; 4-COMPONENT SYNTHESIS; DISUBSTITUTED 1,3,4-OXADIAZOLES; MULTICOMPONENT REACTIONS; FUNCTIONAL ISOCYANIDES; 3-COMPONENT REACTION;
D O I：
10.1134/S0022476618030058
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
N-isocyaniminotriphenylphosphorane (Ph3PNNC) is a type of iminophosphorane which is an important reagent in synthetic organic chemistry and a ligand in metallic complexes. The quantum theoretical calculations were performed for Ph3PNNC by density functional theory (DFT/B3LYP/6-311+G*). Frontier molecular orbitals (FMOs), total density of states (DOS), molecular electrostatic potential (MEP), molecular properties, natural charges, NMR parameters and NBO analysis for N-isocyaniminotriphenylphosphorane (Ph3PNNC) are investigated by theoretical calculations.
引用
收藏
页码：529 / 540
页数：12
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