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

页码：529 / 540

页数：12

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