Theoretical Study of Copper Acetonitrile Effects on Parr Functions Indices and Regioselectivity Using Density Functional Theory (DFT)

被引:0
|
作者
Adnane Adib Ghaleb
Tahar Aouidate
Mohammed Lakhlifi
Hamid Bouachrine
Abdelouahid Maghat
机构
[1] Molecular Chemistry and Natural Substances Laboratory,
[2] School of Science,undefined
[3] Moulay Ismail University,undefined
[4] EST,undefined
[5] Moulay Ismail University,undefined
[6] Laboratory of Chemistry and Biology Applied to the Environment,undefined
[7] School of Science,undefined
[8] Moulay Ismail University,undefined
关键词
click reaction; 1, 3-dipolar cycloadditions; 1,2,3-triazole; regioselectivity; DFT calculations; Parr functions indices;
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
页码:2464 / 2471
页数:7
相关论文
共 50 条
  • [21] Theoretical study on the adsorption of phenol on activated carbon using density functional theory
    Le Minh Cam
    Le Van Khu
    Nguyen Ngoc Ha
    Journal of Molecular Modeling, 2013, 19 : 4395 - 4402
  • [22] Theoretical study using density functional theory of defects in amorphous silicon dioxide
    Courtot-Descharles, A.
    Paillet, P.
    Leray, J.L.
    Journal of Non-Crystalline Solids, 1999, 245 : 154 - 160
  • [23] Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN
    Varadwaj, Pradeep Risikrishna
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2006, 65 (3-4) : 874 - 881
  • [24] Density functional theory (DFT) study on the effects of Li+ doping on electronic states of graphene
    Tachikawa, Hiroto
    Nagoya, Yoshinori
    Fukuzumi, Takahiro
    JOURNAL OF POWER SOURCES, 2010, 195 (18) : 6148 - 6152
  • [25] Theoretical and conceptual density functional theory (DFT) study on selectivity of 4-hydroxyquinazoline electrophilic aromatic nitration
    Makhloufi, A.
    Belhadad, O.
    Ghemit, R.
    Baitiche, M.
    Merbah, M.
    Benachour, D. J.
    JOURNAL OF MOLECULAR STRUCTURE, 2018, 1152 : 248 - 256
  • [26] Theoretical study of fulleropyrrolidines by density functional and time-dependent density functional theory
    Petsalakis, Ioannis D.
    Tagmatarchis, Nikos
    Theodorakopoulos, Giannoula
    JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (38): : 14139 - 14149
  • [27] Density Functional Theory Study of the Regioselectivity in Copolymerization of bis-Styrenic Molecules with Propylene Using Zirconocene Catalyst
    Yu, Shu-Yuan
    Peng, Xiaoxia
    Wang, Fuping
    Cao, Jian
    Wang, Fei
    Zhang, Cheng-Gen
    CATALYSTS, 2022, 12 (09)
  • [28] Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)
    Chruszcz-Lipska, Katarzyna
    Szostak, Elzbieta
    Zborowski, Krzysztof Kazimierz
    Knapik, Ewa
    MATERIALS, 2023, 16 (15)
  • [29] Effects of Curing Agents on the Adhesion of Epoxy Resin to Copper: A Density Functional Theory Study
    Kawashima, Yuki
    Tsuji, Yuta
    LANGMUIR, 2024, 40 (24) : 12622 - 12631
  • [30] Structures and spectral properties of heteroleptic copper (I) complexes: A theoretical study based on density functional theory
    Kayanuma, Megumi
    Bera, Narayan
    Sandroni, Martina
    Pellegrin, Yann
    Blart, Errol
    Odobel, Fabrice
    Daniel, Chantal
    COMPTES RENDUS CHIMIE, 2012, 15 (2-3) : 255 - 266