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Chacko Yohannan Panicker, Hema Tresa Varghese, Kalappat Raman Ambujakshan, Samuel Mathew, Subarna Ganguli, Ashis Kumar Nanda, Christian Van Alsenoy, Sheena Mary Yohannan

37-43

DOI: https://doi.org/10.5155/eurjchem.1.1.37-43.10

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Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives

Asmaa Mahmoud Fahim, Ahmad Mahmoud Farag, Mohamed Rabie Shaaban, Eman Ali Ragab

30-38

DOI: https://doi.org/10.5155/eurjchem.9.1.30-38.1675

Abstract views 8122 times |

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QSAR study of benzofuran and indole derivatives to predict new compounds as histone lysine methyl transferase inhibitors

Kaushik Sarkar, Sraboni Ghosh, Rajesh Kumar Das

231-245

DOI: https://doi.org/10.5155/eurjchem.14.2.231-245.2413

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Synthesis, crystal structure elucidation, Hirshfeld surface analysis, 3D energy frameworks and DFT studies of 2-(4-fluorophenoxy) acetic acid

Akhileshwari Prabhuswamy, Yasser Hussein Eissa Mohammed, Fares Hezam Al-Ostoot, Geetha Doddanahalli Venkatesh, Sridhar Mandayam Anandalwar, Shaukath Ara Khanum, Lokanath Neratur Krishnappagowda

304-313

DOI: https://doi.org/10.5155/eurjchem.12.3.304-313.2099

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A corrected benzene nitration three-step mechanism derived by DFT calculation and MO theory

Hongchang Shi

39-52

DOI: https://doi.org/10.5155/eurjchem.14.1.39-52.2340

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Synthesis, crystal structure, DFT and Hirshfeld surface analysis of 4-fluoro-N-(1,3-dioxoisoindolin-2-yl)benzamide

Ramakrishnan Elancheran, Balakrishnan Karthikeyan, Subramanian Srinivasan, Kuppusamy Krishnasamy, Senthamaraikannan Kabilan

1-8

DOI: https://doi.org/10.5155/eurjchem.14.1.1-8.2335

Abstract views 7902 times |

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Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules

Muthana Abduljabbar Shanshal, Muntadhar Abdulbary Al-Yassiri, Qhatan Adnan Yusof

166-175

DOI: https://doi.org/10.5155/eurjchem.7.2.166-175.1364

Abstract views 1766 times |

Article PDF downloaded 801 times

Halide bridged organophosphorus complexes of HgX2 (X: I, Br and Cl): Synthesis, structure and theoretical studies

Jahangir Mondal, Amit Kumar Manna, Goutam Kumar Patra

23-31

DOI: https://doi.org/10.5155/eurjchem.12.1.23-31.2039

Abstract views 1085 times |

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Green synthesis of silver nano-catalyst using ionic liquid and their photocatalytic application to the reduction of p-nitrophenol

Ravi Ranjan, Durga Gupta, Madhulata Shukla

316-322

DOI: https://doi.org/10.5155/eurjchem.14.3.316-322.2436

Abstract views 728 times |

Article PDF downloaded 415 times

Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of N,N'-bis(3-quinolyl-methylene)diphenylethanedione dihydrazone

Goutam Kumar Patra, Amit Kumar Manna, Dinesh De

394-400

DOI: https://doi.org/10.5155/eurjchem.12.4.394-400.2153

Abstract views 830 times |

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Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals

Mohamed Abdalla Makhyoun, Raghdaa Adel Massoud

382-385

DOI: https://doi.org/10.5155/eurjchem.9.4.382-385.1781

Abstract views 1715 times |

Article PDF downloaded 874 times

Nitroisatin dithiocarbazate: Synthesis, structural characterization, DFT, and docking studies

Pedro Henrique do Nascimento Pereira, Jackelinne Camargo Lima, Victor Marcelo Deflon, Geoffroy Roger Pointer Malpass, Ronaldo Junio de Oliveira, Pedro Ivo da Silva Maia

235-241

DOI: https://doi.org/10.5155/eurjchem.12.3.235-241.2106

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Ab initio calculations of 13C NMR chemical shielding in some N4O2, N4S2 and N6 Schiff base ligands containing piperazine moiety

Majid Rezaeivala, Sam Daftari

343-350

DOI: https://doi.org/10.5155/eurjchem.5.2.343-350.959

Abstract views 1799 times |

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Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates

Vahidreza Darugar, Mohammad Vakili, Sayyed Faramarz Tayyari, Fadhil Suleiman Kamounah, Raheleh Afzali

213-221

DOI: https://doi.org/10.5155/eurjchem.9.3.213-221.1713

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Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride

Sebile Işık Büyükekşi, Namık Özdemir, Abdurrahman Şengül

95-101

DOI: https://doi.org/10.5155/eurjchem.10.2.95-101.1847

Abstract views 1840 times |

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Investigations on spectroscopic characterizations, molecular docking, NBO, drug-Likeness, and ADME properties of 4H-1,2,4-triazol-4-amine by combined computational approach

Sibel Celik, Senay Yurdakul

401-411

DOI: https://doi.org/10.5155/eurjchem.12.4.401-411.2165

Abstract views 975 times |

Article PDF downloaded 600 times

Molecular dynamics of fibric acids

Chad Miller, Steven Schildcrout, Howard Mettee, Ganesaratnam Balendiran

186-195

DOI: https://doi.org/10.5155/eurjchem.13.2.186-195.2275

Abstract views 820 times |

Article PDF downloaded 520 times

Reaction pathways and transition states of the C-C and C-H bond cleavage in the aromatic pyrene molecule - A Density Functional study

Muntadar Abd Al-Barri Hussain Al-Yassiri, Muthana Shanshal

261-269

DOI: https://doi.org/10.5155/eurjchem.6.3.261-269.1239

Abstract views 1533 times |

Article PDF downloaded 835 times

Imino-pyridyl and PPh3 mixed ligand complexes of Cu(I)X (X: I, Br, and Cl): Synthesis, structure, DFT and Hirshfeld surface studies

Jahangir Mondal, Amit Kumar Manna, Goutam Kumar Patra

334-341

DOI: https://doi.org/10.5155/eurjchem.11.4.334-341.2037

Abstract views 1172 times |

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Coumarin-hydrazone-based fluorescence sensor for Al(III) detection in aqueous solution: DFT calculation and DNA interaction studies

Sunshine Dominic Kurbah, Ndege Simisi Clovis

330-336

DOI: https://doi.org/10.5155/eurjchem.14.3.330-336.2432

Abstract views 792 times |

Article PDF downloaded 447 times

Heteroaromatization with 4-phenyldiazenyl-1-naphthol. Part III: One-pot synthesis and DFT study of 4H-naphthopyran derivatives

Hany Mostafa Mohamed, Ashraf Hassan Fekry Abd El-Wahab, Tarek Maamon El-Gogary

358-366

DOI: https://doi.org/10.5155/eurjchem.8.4.358-366.1632

Abstract views 2103 times |

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Synthesis, X-ray structure, and DFT analysis of a binary complex of 3,3'-[(3-benzimidazolyl)methylene]bis(4-hydroxy-2H-1-benzopyran-2-one): 5-Methyl-1,3-thiazol-2(3H)-imine

Gopal Sharma, Anshul Uppal, Sumati Anthal, Madhukar Baburao Deshmukh, Priyanka Pandharinath Mohire, Tanaji Ramchandra Bhosale, Chellappanpillai Sudarsanakumar, Rajni Kant

324-333

DOI: https://doi.org/10.5155/eurjchem.11.4.324-333.2028

Abstract views 3159 times |

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C-C and C-H bond cleavage reactions in acenaphthylene aromatic molecule, an ab-initio density functional theory study

Muthana Abduljabbar Shanshal, Qhatan Adnan Yusuf

403-408

DOI: https://doi.org/10.5155/eurjchem.10.4.403-408.1889

Abstract views 1548 times |

Article PDF downloaded 779 times

C-C and C-H bond cleavage reactions in the chrysene and perylene aromatic molecules: An ab-initio density functional theory study

Muthana Abduljabbar Shanshal, Qhatan Adnan Yusuf

288-292

DOI: https://doi.org/10.5155/eurjchem.8.3.288-292.1561

Abstract views 1739 times |

Article PDF downloaded 840 times

Synthesis, FT-IR, FT-Raman and quantum chemical investigations of N-(3-methylphenyl)-2,2-dichloroacetamide

Velu Arjunan, Thiruvengadam Rani, Chithathoor Venugopal Mythili, Sriramulu Mohan

70-76

DOI: https://doi.org/10.5155/eurjchem.2.1.70-76.286

Abstract views 2585 times |

Article PDF downloaded 1132 times

Solvatochromism and ZINDO-IEFPCM solvation study on NHS ester activated AF514 and AF532 dyes: Evaluation of the dipole moments

Mallikarjun Kalagouda Patil, Mare Goudar Kotresh, Tarimakki Shankar Tilakraj, Sanjeev Ramchandra Inamdar

8-19

DOI: https://doi.org/10.5155/eurjchem.13.1.8-19.2123

Abstract views 1354 times |

Article PDF downloaded 544 times

Synthesis, characterization and crystal structure of a novel tetranuclear Co(II) cubane cluster

Hong Chen, Jianchun Wu, Mingguo Liu

256-262

DOI: https://doi.org/10.5155/eurjchem.10.3.256-262.1906

Abstract views 1605 times |

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Crystal structure, Hirshfeld surface analysis, and DFT studies of N-(2-chlorophenylcarbamothioyl)cyclohexanecarboxamide

Cemal Koray Ozer, Ummuhan Solmaz, Hakan Arslan

439-449

DOI: https://doi.org/10.5155/eurjchem.12.4.439-449.2196

Abstract views 1987 times |

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Study of expired Fuclo 500 drug as an environmentally sustainable corrosion inhibitor

Aphouet Aurelie Koffi, N'guadi Blaise Allou, Mougo Andre Tigori, Teminfolo Yaya Soro, Albert Trokourey, Paulin Marius Niamien

353-361

DOI: https://doi.org/10.5155/eurjchem.14.3.353-361.2443

Abstract views 734 times |

Article PDF downloaded 414 times

Theoretical density functional study of gas-phase tautomerization and acidity of 5-methylhydantoin and its thio derivatives

Zaki Sulieman Safi

348-355

DOI: https://doi.org/10.5155/eurjchem.3.3.348-355.638

Abstract views 1859 times |

Article PDF downloaded 855 times

X-ray diffraction and Density Functional Theory based structural analyses of 2-phenyl-4-(prop-2-yn-1-yl)-1,2,4-triazolone

Shilpa Mallappa Somagond, Ahmedraza Mavazzan, Suresh Fakkirappa Madar, Madivalagouda Sannaikar, Shankar Madan Kumar, Sanjeev Ramchandra Inamdar, Aravind Raviraj Nesaragi, Jagadeesh Prasad Dasappa, Ravindra Ramappa Kamble

459-468

DOI: https://doi.org/10.5155/eurjchem.12.4.459-468.2160

Abstract views 1001 times |

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A theoretical density functional theory calculation-based analysis of conformers of p-xylene

Mohammad Suhail

224-229

DOI: https://doi.org/10.5155/eurjchem.13.2.224-229.2237

Abstract views 5610 times |

Article PDF downloaded 475 times

Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations

Rafid Hmedan Al-Asadi, Bahjat Ali Saeed, Tarik Ali Fahad

248-253

DOI: https://doi.org/10.5155/eurjchem.6.3.248-253.1060

Abstract views 2433 times |

Article PDF downloaded 1159 times

Synthesis and electrochemistry of dimanganese(II) complexes of phenol-based dinucleating ligands with four methoxyethyl chelating arms

Yuuki Nakayama, Kei Unoura, Yasuhiro Igarashi, Md. Jamil Hossain, Hiroshi Sakiyama

266-268

DOI: https://doi.org/10.5155/eurjchem.2.2.266-268.227

Abstract views 3564 times |

Article PDF downloaded 966 times

Synthesis, X-ray crystal structure, DFT, Hirshfeld surfaces, energy frameworks, and molecular docking analysis of a bicyclic ortho-aminocarbonitrile derivative

Ruchika Sharma, Sandeep Ashok Sankpal, Pradeep Jangonda Patil, Saminathan Murugavel, Sonachalam Sundramoorthy, Rajni Kant

135-144

DOI: https://doi.org/10.5155/eurjchem.13.2.135-144.2225

Abstract views 2017 times |

Article PDF downloaded 555 times

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Computational study and antimicrobial activity of few Dapsone Schiff base derivatives

Wasfi Abood Al-Masoudi, Tamadher Mohammad Al-Tememy, Rafid Hmedan Al-Assadi

351-355

DOI: https://doi.org/10.5155/eurjchem.5.2.351-355.1010

Abstract views 2496 times |

Article PDF downloaded 1092 times

Synthesis and electronic properties of alkyl- and alkyloxy-curcuminoids

Tahseen Abed Al Qader Alsalim, Bahjat Ali Saeed, Rita Sabah Elias, Hanna Sabeeh Abbo, Salam Jaber Titinchi

70-73

DOI: https://doi.org/10.5155/eurjchem.4.1.70-73.728

Abstract views 2146 times |

Article PDF downloaded 2033 times

Synthesis, crystal structure with free radical scavenging activity and theoretical studies of Schiff bases derived from 1-naphthylamine, 2,6-diisopropylaniline, and substituted benzaldehyde

Segun Daniel Oladipo, Tunde Lewis Yusuf, Sizwe Joshua Zamisa, Gideon Femi Tolufashe, Kolawole Ayodapo Olofinsan, Zikhona Tywabi-Ngeva, Nonhlangabezo Mabuba

204-215

DOI: https://doi.org/10.5155/eurjchem.12.2.204-215.2088

Abstract views 2394 times |

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