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
相关论文
共 50 条
  • [1] Molecular Structure, Electronic Properties, Homo–Lumo, MEP and NBO Analysis of (N-Isocyanimino) Triphenylphosphorane (Ph3PNNC): DFT Calculations
    A. Ramazani
    M. Sheikhi
    Y. Hanifehpour
    P. A. Asiabi
    S. W. Joo
    Journal of Structural Chemistry, 2018, 59 : 529 - 540
  • [2] Molecular structure, vibrational, HOMO-LUMO, MEP and NBO analysis of hafnium selenite
    Yankova, Rumyana
    Genieva, Svetlana
    Dimitrova, Ginka
    JOURNAL OF MOLECULAR STRUCTURE, 2017, 1141 : 668 - 677
  • [3] DFT studies on vibrational and electronic spectra, HOMO-LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate
    Mumit, Mohammad Abdul
    Pal, Tarun Kumar
    Alam, Md Ashraful
    Islam, Md Al-Amin-Al-Azadul
    Paul, Subrata
    Sheikh, Md Chanmiya
    JOURNAL OF MOLECULAR STRUCTURE, 2020, 1220
  • [4] Electronic and structure conformational analysis (HOMO-LUMO, MEP, NBO, ELF, LOL, AIM) of hydrogen bond binary liquid crystal mixture: DFT/TD-DFT approach
    Sundaram, S.
    Vijayakumar, V. N.
    Balasubramanian, V.
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2022, 1217
  • [5] Synthesis, Thermal, DFT Calculations, HOMO-LUMO, MEP, and Molecular Docking Analysis of New Derivatives of Imidazolin-4-Ones
    Merdja, Khedidja
    Bendeddouche, Choukry Kamel
    Drissi, Mokhtaria
    Kaouche, Farah Chafika
    Medjahed, Nassima
    Padron, Jose Manuel
    Debdab, Mansour
    Rahmouni, Mustapha
    Belarbi, El Habib
    INDONESIAN JOURNAL OF CHEMISTRY, 2023, 23 (06) : 1722 - 1734
  • [6] A DFT Study on Molecular Structure, MEP, HOMO-LUMO and Spectroscopic Analysis of Thermoresponsive Monomers Used in Micro/Nanogel Preparations
    Akman, Feride
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 2021, 15 (03) : 517 - 532
  • [7] Ab-initio and DFT calculations on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde
    Rocha, Mariana
    Di Santo, Alejandro
    Marcelo Arias, Juan
    Gil, Diego M.
    Ben Altabef, Aida
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 136 : 635 - 643
  • [8] Molecular Structure, Vibrational Spectra, Theoretical NBO and HOMO-LUMO Analysis of Bi-Glycine Hydrobromide by DFT Method
    Balamurugan, N.
    Charanya, C.
    Sampathkrishnan, S.
    ASIAN JOURNAL OF CHEMISTRY, 2014, 26 (14) : 4259 - 4265
  • [9] Conformational stability, vibrational spectra, molecular structure, NBO and HOMO-LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations
    Arivazhagan, M.
    Jeyavijayan, S.
    Geethapriya, J.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 104 : 14 - 25
  • [10] Molecular structure, vibrational spectral assignments, MEP, HOMO-LUMO, AIM, NCI, RDG, ELF, LOL properties of acetophenone and for its solutions based on DFT calculations
    Jumabaev, Abduvakhid
    Khudaykulov, Bekzod
    Holikulov, Utkirjon
    Norkulov, Asliddin
    Subbiah, Jeyavijayan
    Al-Dossary, Omar M.
    Hushvaktov, Hakim
    Absanov, Ahmad
    Issaoui, Noureddine
    OPTICAL MATERIALS, 2025, 159
12345